2-Hydroxy-3-methylbenzoic acid (Predicted)

Basic Info

FADB-China IDP1543
Molecular Name2-Hydroxy-3-methylbenzoic acid
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8029
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCc1cccc(C(=O)O)c1O
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.5441
Human Intestinal AbsorptionHIA+0.9859
Caco-2 PermeabilityCaco2+0.8705
P-glycoprotein SubstrateNon-substrate0.6621
P-glycoprotein InhibitorNon-inhibitor0.9804
Non-inhibitor0.9933
Renal Organic Cation TransporterNon-inhibitor0.9211
Distribution
Subcellular localizationMitochondria0.9052
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7327
CYP450 2D6 SubstrateNon-substrate0.9056
CYP450 3A4 SubstrateNon-substrate0.7330
CYP450 1A2 InhibitorNon-inhibitor0.9129
CYP450 2C9 InhibitorNon-inhibitor0.6743
CYP450 2D6 InhibitorNon-inhibitor0.9694
CYP450 2C19 InhibitorNon-inhibitor0.8282
CYP450 3A4 InhibitorNon-inhibitor0.8585
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8396
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9577
Non-inhibitor0.9724
AMES ToxicityNon AMES toxic0.9696
CarcinogensNon-carcinogens0.8458
Fish ToxicityHigh FHMT0.7539
Tetrahymena Pyriformis ToxicityHigh TPT0.5795
Honey Bee ToxicityHigh HBT0.7173
BiodegradationReady biodegradable0.7219
Acute Oral ToxicityIII0.6729
Carcinogenicity (Three-class)Non-required0.8005

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7937LogS
Caco-2 Permeability0.9862LogPapp, cm/s
Rat Acute Toxicity2.2719LD50, mol/kg
Fish Toxicity1.9393pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2286pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link