Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM7PQIK)

Drug Name
Nitrofurantoin
Synonyms
Alfuran; Benkfuran; Berkfuran; Berkfurin; Ceduran; Chemiofuran; Cistofuran; Cyantin; Cystit; Dantafur; Furabid; Furachel; Furadantin; Furadantine; Furadantoin; Furadoine; Furadonin; Furadonine; Furadoninum; Furadontin; Furalan; Furaloid; Furantoin; Furatoin; Furedan; Furina; Furobactina; Furodantin; Furophen; Gerofuran; Ituran; Macpac; Macrobid; Macrodantin; Macrodantina; Macrofuran; Macrofurin; NITROFURANTION; Nierofu; Nifurantin; Nifuretten; Nitoin; Nitrex; Nitrofuradantin; Nitrofurantoina; Nitrofurantoine; Nitrofurantoinum; Novofuran; Orafuran; Parfuran; Phenurin; PiyEloseptyl; Siraliden; Trantoin; Uerineks; Urantoin; Urizept; Urodil; Urodin; Urofuran; Urofurin; Urolisa; Urolong; Welfurin; Zoofurin; Fua Med; Furadantin Retard; Furadantina MC; Furadantine mc; Furophen T; NITROFURANTOIN MACROCRYSTALLINE; Nitrofurantoina [DCIT]; Fua-med; Fur-ren; Furadantin (TN); Furadantine-MC; Macrobid (TN); Macrodantin (TN); N-Toin; ND-3320; ND-7248; NITROFURANTOIN, MACROCRYSTALLINE; Nitro Macro (TN); Nitrofur-C; Nitrofurantoine [INN-French]; Nitrofurantoinum [INN-Latin]; Ro-Antoin; Urantoin (TN); Uro-Selz; Uro-Tablinen; Uro-tablineu; Usaf ea-2; Nitrofurantoin (JAN/USP/INN); Nitrofurantoin [USAN:INN:BAN:JAN]; N-(5-Nitrofurfurylidene)-1-aminohydantoin; N-(5-Nitro-2-furfurylidene)-1-aminohydantoin; N-(5-Nitro-2-furfurylideno)-1-aminohydantoina; N-(5-Nitro-2-furfurylideno)-1-aminohydantoina [Polish]; N-(5-nitro-2-furfurylidene)-1-aminohyda ntoin; 1-(((5-nitro-2-furanyl)methylene)amino)-2,4-imidazolidinedione; 1-((5-Nitrofurfurylidene)amino)hydantoin; 1-(5-Nitro-2-furfurylidenamino)hydantoin; 1-(5-Nitro-2-furfurylideneamino)hydantoin; 1-[(5-:nitrofurfurylidene)amino]hydantoin; 1-[(5-Nitrofurfurylidene)amino]hydantoin; 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione; 1-[[(5-Nitro-2-furanyl)methylene]amino]-2,4-imidazolidinedione; 1-{[(1E)-(5-nitro-2-furyl)methylene]amino}imidazolidine-2,4-dione; 1-{[(1E)-(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione; 5-Nitrofurantoin
Therapeutic Class
Antiinfective Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 238.16 22.55%
Number of Atoms (nAtom) 17 25.91%
Number of Heteroatoms (nHet) 9 81.35%
Number of Rings (nRing) 2 40.13%
Number of Rotatable Bonds (nRot) 3 41.43%
Number of Hydrogen Bond Acceptors (HBA) 6 78.6%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 118.05 82.76%
n-Octanol/Water Partition Coefficient (SlogP) 0.07 14.04%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
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ADMET Regression Property
ADMET Type Classification Endpoint Value Percentile Histogram Info
Absorption Oral Bioavailability Caco-2 NA NA ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility -3.38 34.64% ⓘ
Distribution Protein Binding PPB NA NA ⓘ
Distribution Tissue Distribution VDss -0.24 30.8% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 0.87 8.27% ⓘ
Excretion Clearance & Half-life MRT NA NA ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.99 72.35% ⓘ
Excretion Clearance & Half-life Clearance 3 13.33% ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity 360 28.5% ⓘ
Toxicity Acute & Repeated Dose FDAMDD 1.55 38.59% ⓘ
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 HIA 1 ● 88.93% ⓘ
Absorption Permeability PAMPA 0 ● 37.77% ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Distribution Tissue Distribution BBB NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 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 CYP2C9 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor NA ● NA ⓘ
Metabolism Hepatic Stability HLM NA ● NA ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate NA ● NA ⓘ
Excretion Clearance & Half-life CLp 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr 1 ● 56.62% ⓘ
Excretion Transporters OATP1B1 inhibitor 1 ● 90.71% ⓘ
Excretion Transporters OATP1B3 inhibitor 1 ● 93.59% ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters BCRP inhibitor NA ● NA ⓘ
Excretion Transporters BSEP inhibitor NA ● NA ⓘ
Excretion Transporters MATE1 inhibitor NA ● NA ⓘ
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 0 ● 76.99% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity 1 ● 67.27% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity MMP NA ● NA ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 NA ● NA ⓘ
Toxicity Cytotoxicity NIH3T3 NA ● NA ⓘ
Toxicity Cytotoxicity CRL-7250 NA ● NA ⓘ
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 Crustaceans toxicity NA ● NA ⓘ
Toxicity Ecotoxicity D. magna 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 Ecotoxicity Biodegradability NA ● NA ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
Toxicity Endocrine Disruption ARE 1 ● 19.11% ⓘ
Toxicity Endocrine Disruption HSE 0 ● 94.78% ⓘ
Toxicity Endocrine Disruption p53 0 ● 91.23% ⓘ
Toxicity Endocrine Disruption AR NA ● NA ⓘ
Toxicity Endocrine Disruption ER NA ● NA ⓘ
Toxicity Endocrine Disruption AR-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption ER-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption Aromatase NA ● NA ⓘ
Toxicity Endocrine Disruption ATAD5 NA ● NA ⓘ
Toxicity Endocrine Disruption PPAR-γ NA ● NA ⓘ
Toxicity Endocrine Disruption TR NA ● NA ⓘ
Toxicity Endocrine Disruption GR NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis 1 ● 29.73% ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity DILI 1 ● 55.48% ⓘ
Toxicity Organ Toxicity Ototoxicity 1 ● 62.27% ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
Toxicity Organ Toxicity Nephrotoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoallergy NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion NA ● NA ⓘ
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 ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity NA ● NA ⓘ
Frequency Distribution Histogram
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