Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM2F8XZ)

Drug Name
Salicyclic acid
Synonyms
Salicylic acid; salicylic acid; 2-Hydroxybenzoic acid; 69-72-7; o-hydroxybenzoic acid; 2-Carboxyphenol; o-Carboxyphenol; Salonil; Rutranex; Retarder W; Keralyt; Freezone; Duoplant; Saligel; Ionil; Psoriacid-S-stift; salicylate; Stri-Dex; Salicylic acid soap; Benzoic acid, 2-hydroxy-; Salicylic acid collodion; Verrugon; Phenol-2-carboxylic acid; Acidum salicylicum; Trans-Ver-Sal; Orthohydroxybenzoic acid; 2-Hydroxybenzenecarboxylic acid; Acido salicilico; Ionil-Plus; Salicylic acid, tech; Kyselina salicylova; Clear away wart remover; Duofil wart; Domerine; Duofilm; Occlusal; SAX; Salicylate; Sebucare; Sebulex; Acido salicilico [Italian]; Advanced pain relief callus removers; Advanced pain relief corn removers; Akurza Cream; Akurza Lotion; DHS Sal Shampoo; DuoPlant Gel; Duofil wart remover; Hydrisalic Gel; Ionil plus; Kyselina salicylova [Czech]; Mediplast pads; O Hydroxybenzoic Acid; Ortho Hydroxybenzoic Acid; Retarder SAX; Salex Cream; Salex Lotion; CMC_13852; K 537; ATA fraction 10, ammonium salt; Acid, Salicylic; Acido o-idrossibenzoico; Acido o-idrossibenzoico [Italian]; Kyselina 2-hydroxybenzoova; Kyselina 2-hydroxybenzoova [Czech]; O-Carboxyphenol; O-hydroxybenzoic acid; Ortho-Hydroxybenzoic Acid; P&S Shampoo; Phenol derivative, 7; Propa pH Peel-Off Acne Mask; SALICYLIC ACID (SEE ALSO ALPHA HYDROXY ACIDS); SALICYLIC ACID, ACS; Salicylic acid & Sulfur Soap; Salicylic acid (TN); Salicylic acid [USAN:JAN]; Acid, 2-Hydroxybenzoic; Acid, o-Hydroxybenzoic; Acid, ortho-Hydroxybenzoic; BENZOIC ACID,2-HYDROXY SALICYLIC ACID; Dr Scholl's callus removers; Dr Scholl's corn removers; Dr Scholl's wart remover kit; Salicylic acid (6CI,8CI); Salicylic acid (JP15/USP); Alpha/Beta Hydroxy Acids (Glycolic Acid, Salicylic Acid); Salicylic acid-ring-UL-14C; ALPHA/BETA HYDROXY ACIDS (SALICYLIC ACID) (SEE ALPHA/BETA HYDROXY ACIDS); Benzoic acid, 2-hydroxy-(9CI); E9A559BE-383B-4F83-BC02-3031D03D558A; 2 Hydroxybenzoic Acid; 2-hydroxy(1-14c)benzoic acid; SALICYLATE
Therapeutic Class
Antiinflammatory Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 138.12 5.24%
Number of Atoms (nAtom) 10 7.33%
Number of Heteroatoms (nHet) 3 20.48%
Number of Rings (nRing) 1 21.11%
Number of Rotatable Bonds (nRot) 1 16.93%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 57.53 35.93%
n-Octanol/Water Partition Coefficient (SlogP) 1.09 23.8%

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 -4.88 49.84% ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity -1.36 0.29% ⓘ
Absorption Lipophilicity & Solubility Solubility -1.82 61.63% ⓘ
Distribution Protein Binding PPB NA NA ⓘ
Distribution Tissue Distribution VDss -0.77 8.48% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 2.57 31.7% ⓘ
Excretion Clearance & Half-life MRT NA NA ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) NA NA ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD NA NA ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity NA NA ⓘ
Toxicity Ecotoxicity T. pyriformis toxicity -0.51 35.48% ⓘ
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 NA ● NA ⓘ
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 CYP3A4 substrate 1 ● 55.7% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 1 ● 32.93% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 0 ● 66.54% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 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 CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 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 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr NA ● NA ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters BCRP inhibitor 0 ● 53.69% ⓘ
Excretion Transporters BSEP inhibitor 0 ● 61.07% ⓘ
Excretion Transporters MATE1 inhibitor 1 ● 9.09% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters P-gp inhibitor NA ● NA ⓘ
Excretion Transporters P-gp substrate NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity 0 ● 46.58% ⓘ
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 0 ● 83.73% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 0 ● 86.03% ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity NA ● NA ⓘ
Toxicity Cytotoxicity NIH3T3 NA ● NA ⓘ
Toxicity Cytotoxicity CRL-7250 NA ● NA ⓘ
Toxicity Ecotoxicity P. subcapitata toxicity 0 ● 49.66% ⓘ
Toxicity Ecotoxicity Crustaceans toxicity 0 ● 62.33% ⓘ
Toxicity Ecotoxicity D. magna toxicity 0 ● 63.85% ⓘ
Toxicity Ecotoxicity Biodegradability 1 ● 53.33% ⓘ
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 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 ER-LBD 0 ● 87.41% ⓘ
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 Genotoxicity Ames mutagenesis 0 ● 70.27% ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity DILI 1 ● 55.48% ⓘ
Toxicity Organ Toxicity Nephrotoxicity 0 ● 72.91% ⓘ
Toxicity Organ Toxicity Ototoxicity 1 ● 62.27% ⓘ
Toxicity Organ Toxicity Respiratory toxicity 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 Skin irritation 1 ● 68.36% ⓘ
Toxicity Skin & Eye Toxicity Acute dermal toxicity 0 ● 43.01% ⓘ
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 sensitisation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity NA ● NA ⓘ
Frequency Distribution Histogram
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