Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM8VCBE)

Drug Name
Ibuprofen
Synonyms
ibuprofen; 15687-27-1; 2-(4-Isobutylphenyl)propanoic acid; Motrin; Brufen; Advil; Nurofen; Dolgit; Nuprin; Liptan; Ibuprocin; Buburone; Medipren; Butylenin; Ibumetin; Anflagen; Lamidon; Ebufac; Mynosedin; Trendar; Roidenin; Apsifen; Haltran; Epobron; Nobgen; Adran; Nobfen; Rufen; PediaProfen; Andran; Bluton; Nobfelon; Pantrop; Brufort; Suspren; Rebugen; Tabalon; Inabrin; (RS)-Ibuprofen; Urem; Anco; 2-[4-(2-methylpropyl)phenyl]propanoic acid; Ibu-slo; Napacetin; Brufanic; Ibuprohm; Ibufen; Ibren; 4-Isobutylhydratropic acid; p-Isobutylhydratropic acid; Actiprofen; Alaxan; Algofen; Amelior; Amersol; Amibufen; Anafen; Antagil; Antalfene; Antarene; Antiflam; Artofen; Artril; Balkaprofen; Betaprofen; Bloom; Brofen; Bruflam; Bufeno; Bufigen; Bukrefen; Bupron; Buracaps; Burana; Carol;Cesra; Citalgan; Cobo; Codral; Combiflam; Cunil; Daiprophen; Dalsy; Dansida; Dentigoa; Dibufen; Dignoflex; Dolgirid; Dolibu; Dolmaral; Dolocyl; Dolofen; Dolofin; Dolofort; Dologel; Dolomax; Doloren; Dolormin; Doltibil; Dolven; Dorival; Drin; Duafen; Duobrus; Dysdolen; Easifon; Emflam; Eputex; Ergix; Esprenit; Exneural; Faspic; Femadon; Femafen; Femapirin; Femidol; Fenbid;Fendol; Fenspan; Fibraflex; Gelufene; Gofen; Grefen; Gynofug; Ibol; Ibu; Ibubest; Ibubeta; Ibucasen; Ibudol; Ibudolor; Ibuflamar; Ibufug; Ibugel; Ibugen; Ibugesic; Ibuhexal; Ibulagic; Ibular; Ibulav; Ibuleve; Ibulgan; Ibumed; Ibumerck; Ibupirac; Ibuprin; Ibuprofene; Ibuprofeno; Ibuprofenum; Ibuprophen; Ibusal; Ibutid; Ifen; Inflam; Inoven; Ipren; Irfen; Isodol; Jenaprofen; Junifen; Kesan; Kratalgin; Lebrufen; Librofem; Lidifen; Lopane; Malafene; Manypren; Melfen; Mensoton; Midol; Moment; Narfen; Neobrufen; Nerofen; Noalgil; Nobafon; Noritis; Norton; Novadol; Novogent; Novoprofen; Nuprilan; Optifen; Opturem; Oralfene; Ostarin; Ostofen; Ozonol; Paduden; Panafen; Paxofen; Perofen; Proartinal; Profen; Proflex; Provon; Quadrax; Rafen; Ranofen; Relcofen; Rhinadvil; Rofen; Rufin; Rupan; Sadefen; Salivia; Salprofen; Seclodin; Sednafen; Seklodin; Seskafen; Siyafen; Solpaflex; Solufen; Stelar; Sugafen; Suprafen; Syntofene; Tatanal; Tempil; Tofen; Tonal; Unipron; Upfen; Uprofen; Zafen; Zofen; DOLO PUREN; Deep Relief; Donjust B; Motrin IB; Novogent N; Togal N; Adex 200; Artril 300; Brufen 400; I 4883; IP 82; IP82; Midol 200; RD 13621; Tabalon 400; U 18573; UCB 79171; VUFB 9649; Act-3; Advil (TN); Ak+C2278tren; Aktre (TN); Alaxan (TN); Algoflex (TN); Alivium (TN); Am-Fam 400; Apsifen-F; Arthrofen (TN); Bonifen (TN); Brufen (TN); Bugesic (TN); Burana (TN); Caldolor (TN); Calprofen (TN); Cap-Profen; Dalsy (TN); Dismenol (TN); Diverin (TN); Dolgit (TN); Dolo-Dolgit; Dolofen-F; Dolofort (TN); Doloraz (TN); Dolormin (TN); Dorival (TN); Dura-Ibu; Ebufac (TN); Emflam-200; EmuProfen (TN); Espidifen (TN); Eve (TN); Fenbid (TN); Fenpaed (TN); Finalflex (TN); Galprofen (TN); Hedex (TN); Herron Blue (TN); IB-100; IBUFEN (TN); IP-82; Ibalgin (TN); Ibu-Attritin; Ibu-Tab; Ibu-Tab 200; Ibu-slow; IbuHEXAL (TN); Ibugel (TN); Ibuleve (TN); Ibum (TN); Ibumax (TN); Ibumetin (TN); Ibuprom (TN); Ibuprosyn (TN); Ibux (TN); Ibuxin (TN); Ipren (TN); Kratalgin (TN); Medicol (TN); Moment (TN); Motrin (TN); Nagifen-D; Narfen (TN); Neo-Helvagit; Neo-Mindol; Neobrufen (TN); Neofen (TN); Norvectan (TN); Novo-Profen; Nuprin (TN); Nureflex (TN); Nurofen (TN); Orbifen (TN); Panafen (TN); Pedia-Profen; Perifar (TN); Profin (TN); Ratiodolor (TN); Retard (TN); Rimafen (TN); Salvarina (TN); Solpaflex (TN); Spedifen (TN); Speedpain NANO (TN); Spidifen (TN); Tab-Profen; U-18573; Upfen (TN); ACHES-N-PAIN; Act-3 (TN); Dolo-Spedifen (TN); I-profen (TN); IBU-Ratiopharm (TN); Ibu-Vivimed (TN); U-18,573; IBUPROPHEN
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 206.29 16.26%
Number of Atoms (nAtom) 15 19.63%
Number of Heteroatoms (nHet) 2 9.8%
Number of Rings (nRing) 1 21.11%
Number of Rotatable Bonds (nRot) 4 53.86%
Number of Hydrogen Bond Acceptors (HBA) 1 6.91%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 37.3 17.29%
n-Octanol/Water Partition Coefficient (SlogP) 3.07 55.3%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
Download Endpoint Information
ADMET Regression Property
ADMET Type Classification Endpoint Value Percentile Histogram Info
Absorption Oral Bioavailability Caco-2 -4.38 84.23% ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility -3.99 24.04% ⓘ
Distribution Protein Binding PPB 1 94.98% ⓘ
Distribution Tissue Distribution VDss -0.82 6.32% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 1.6 18.67% ⓘ
Excretion Clearance & Half-life MRT 3 39.96% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) -0.09 10.07% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 0.71 14.61% ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity NA NA ⓘ
Toxicity Ecotoxicity T. pyriformis toxicity NA NA ⓘ
Toxicity Ecotoxicity BCF NA NA ⓘ
Toxicity Organ Toxicity Neurotoxicity NA NA ⓘ
ADMET Classification Property
ADMET Type Classification Endpoint Value Sign Proportion Info
Absorption Oral Bioavailability F50% 1 ● 58.79% ⓘ
Absorption Oral Bioavailability F30% 1 ● 71.09% ⓘ
Absorption Oral Bioavailability F20% 1 ● 78.64% ⓘ
Absorption Oral Bioavailability Bioavailability 1 ● 77.47% ⓘ
Absorption Permeability PAMPA 1 ● 62.23% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Distribution Tissue Distribution BBB 1 ● 69.73% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor 0 ● 60.67% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 0 ● 63.39% ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor 0 ● 78.08% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 1 ● 32.93% ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate 1 ● 61.97% ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate 1 ● 40.52% ⓘ
Metabolism Hepatic Stability HLM NA ● NA ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Excretion Clearance & Half-life CLp 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr 0 ● 43.38% ⓘ
Excretion Transporters OATP1B1 inhibitor 1 ● 90.71% ⓘ
Excretion Transporters OATP1B3 inhibitor 1 ● 93.59% ⓘ
Excretion Transporters OATP2B1 inhibitor 0 ● 80.15% ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters OCT2 inhibitor 0 ● 63.03% ⓘ
Excretion Transporters BCRP inhibitor 0 ● 53.69% ⓘ
Excretion Transporters BSEP inhibitor 0 ● 61.07% ⓘ
Excretion Transporters MATE1 inhibitor 0 ● 90.91% ⓘ
Excretion Transporters P-gp inhibitor NA ● NA ⓘ
Excretion Transporters P-gp substrate NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity NA ● NA ⓘ
Toxicity Carcinogenicity Rodents carcinogenicity NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(1μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(30μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<10μM >30μM) NA ● NA ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity 1 ● 23.01% ⓘ
Toxicity Cellular Toxicity MMP 1 ● 16.27% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity 0 ● 62.61% ⓘ
Toxicity Cytotoxicity HEK293 0 ● 86.03% ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
Toxicity Ecotoxicity Crustaceans toxicity 0 ● 62.33% ⓘ
Toxicity Ecotoxicity D. magna toxicity 0 ● 63.85% ⓘ
Toxicity Ecotoxicity Biodegradability 0 ● 46.67% ⓘ
Toxicity Ecotoxicity Honey bee toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Colinus virginanus) NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Anas platyrhynchos) NA ● NA ⓘ
Toxicity Ecotoxicity P. subcapitata toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fathead minnow toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Bluegill sunfish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Rainbow trout toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Sheepshead minnow toxicity NA ● NA ⓘ
Toxicity Endocrine Disruption AR 0 ● 88.77% ⓘ
Toxicity Endocrine Disruption ER 0 ● 91.58% ⓘ
Toxicity Endocrine Disruption AR-LBD 0 ● 87.76% ⓘ
Toxicity Endocrine Disruption Aromatase 0 ● 85.82% ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
Toxicity Endocrine Disruption ARE 0 ● 80.89% ⓘ
Toxicity Endocrine Disruption ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption HSE 0 ● 94.78% ⓘ
Toxicity Endocrine Disruption p53 0 ● 91.23% ⓘ
Toxicity Endocrine Disruption PPAR-γ 0 ● 90.88% ⓘ
Toxicity Endocrine Disruption TR 0 ● 90.89% ⓘ
Toxicity Endocrine Disruption GR 0 ● 89.37% ⓘ
Toxicity Endocrine Disruption ER-LBD NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis 0 ● 70.27% ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity DILI 1 ● 55.48% ⓘ
Toxicity Organ Toxicity Respiratory toxicity 1 ● 89.23% ⓘ
Toxicity Organ Toxicity Nephrotoxicity 1 ● 27.09% ⓘ
Toxicity Organ Toxicity Ototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity 1 ● 44.75% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 1 ● 41.65% ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity 1 ● 77.82% ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion 0 ● 93.33% ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity 0 ● 88.25% ⓘ
Toxicity Skin & Eye Toxicity Eye irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin corrosion NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin sensitisation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Acute dermal toxicity NA ● NA ⓘ
Frequency Distribution Histogram
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