Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM79NTF)

Drug Name
Propranolol
Synonyms
Anaprilin; Anapriline; Avlocardyl; Bedranol; Berkolol; Betachron; Betadren; Betalong; Caridolol; Corpendol; Dociton; Efektolol; Etalong; Euprovasin; Herzbase; Ikopal; Inderal; Inderalici; Inderex; Inderol; Intermigran; Kemi; Migrastat; Naprilin; Obsidan; Obzidan; Pranolol; Pronovan; Propanalol; Propanix; Propanolol; Propranalol; Propranololo; Propranololum; Proprasylyt; Reducor; Sawatal; Servanolol; Sumial; Beta Neg; Inderal hydrochloride; Kemi S; Propranolol Hcl Intensol; Propranololo [DCIT]; Racemic propranolol; Reducorline; AY 64043; AY-20694; Anaprilinum (TN); Avlocardyl (TN); Beta-Propranolol; Beta-Tablinen; Beta-Timelets; DL-Propranolol hydrochloride; Deralin (TN); Dociton (TN); Inderal (TN); Inderal LA (TN); Inderalici (TN); InnoPran XL (TN); Propanolol [INN-Spanish]; Propranolol (INN); Propranolol (TN); Propranolol [INN:BAN]; Propranololum [INN-Latin]; Sumial (TN); D,L-Propranolol; INDERIDE-40/25; R,S-Propranolol Hydrochloride; (+-)-Propranolol; (1)-1-(Isopropylamino)-3-(naphthyloxy)propan-2-ol; (R)-(+)-propranolol; (S)-(-)-PROPRANOLOL; 1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol; 1-(1-Naphthyloxy)-2-hydroxy-3-(isopropylamino)propane; 1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol; 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol; 1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol; 1-(naphthalen-1-yloxy)-3-(propan-2-ylamino)propan-2-ol; 1-Isopropylamino-3-(1-naphthyloxy)-2-propanol; 1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol; 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol; 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-(9CI); 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (+-)-(9CI); 3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol
Therapeutic Class
Antianxiety Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 259.35 27.59%
Number of Atoms (nAtom) 19 32.47%
Number of Heteroatoms (nHet) 3 20.48%
Number of Rings (nRing) 2 40.13%
Number of Rotatable Bonds (nRot) 6 73.62%
Number of Hydrogen Bond Acceptors (HBA) 3 38.44%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 41.49 21.04%
n-Octanol/Water Partition Coefficient (SlogP) 2.58 45.6%

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 -4.58 70.66% ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility -3.62 30.72% ⓘ
Distribution Protein Binding PPB NA NA ⓘ
Distribution Tissue Distribution VDss 0.49 72.08% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 3.4 38.47% ⓘ
Excretion Clearance & Half-life MRT 4.3 51.77% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 1.08 77.32% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 1.38 32.41% ⓘ
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 -1.62 100% ⓘ
ADMET Classification Property
ADMET Type Classification Endpoint Value Sign Proportion Info
Absorption Oral Bioavailability F50% 0 ● 41.21% ⓘ
Absorption Oral Bioavailability F30% 0 ● 28.91% ⓘ
Absorption Oral Bioavailability F20% 1 ● 78.64% ⓘ
Absorption Oral Bioavailability Bioavailability 1 ● 77.47% ⓘ
Absorption Permeability MDCK 1 ● 50.77% ⓘ
Absorption Permeability PAMPA 1 ● 62.23% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Distribution Tissue Distribution BBB 0 ● 30.27% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor 1 ● 39.33% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 0 ● 63.39% ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor 0 ● 81.65% ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor 0 ● 78.08% ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor 1 ● 29.98% ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate 1 ● 64% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 1 ● 55.7% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 0 ● 67.07% ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate 1 ● 61.97% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor NA ● NA ⓘ
Metabolism Hepatic Stability HLM 0 ● 72.56% ⓘ
Metabolism Hepatic Stability UGT substrate 1 ● 40.52% ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Excretion Clearance & Half-life CLp 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr 1 ● 56.62% ⓘ
Excretion Transporters OATP2B1 inhibitor 0 ● 80.15% ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters OCT2 inhibitor 1 ● 36.97% ⓘ
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 0 ● 67.51% ⓘ
Excretion Transporters P-gp substrate 1 ● 45.86% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity NA ● NA ⓘ
Toxicity Carcinogenicity Rodents carcinogenicity 0 ● 62.9% ⓘ
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 Lysosomal toxicity (Phospholipidosis) 1 ● 23.08% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
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 P. subcapitata toxicity 1 ● 50.34% ⓘ
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 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 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 1 ● 9.12% ⓘ
Toxicity Endocrine Disruption GR 0 ● 89.37% ⓘ
Toxicity Endocrine Disruption ER-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption TR NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis 0 ● 70.27% ⓘ
Toxicity Genotoxicity Micronucleus 1 ● 56.2% ⓘ
Toxicity Organ Toxicity DILI 0 ● 44.52% ⓘ
Toxicity Organ Toxicity Respiratory toxicity 1 ● 89.23% ⓘ
Toxicity Organ Toxicity Nephrotoxicity 0 ● 72.91% ⓘ
Toxicity Organ Toxicity Ototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity 0 ● 55.25% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 0 ● 58.35% ⓘ
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 Eye irritation 0 ● 72.82% ⓘ
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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