M-Toluic acid (Predicted)

Basic Info

FADB-China IDP1199
Molecular NameM-Toluic acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5763
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7788
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCc1cccc(C(=O)O)c1
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+0.9512
Human Intestinal AbsorptionHIA+0.9934
Caco-2 PermeabilityCaco2+0.9091
P-glycoprotein SubstrateNon-substrate0.8008
P-glycoprotein InhibitorNon-inhibitor0.9896
Non-inhibitor0.9932
Renal Organic Cation TransporterNon-inhibitor0.9177
Distribution
Subcellular localizationMitochondria0.6943
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7379
CYP450 2D6 SubstrateNon-substrate0.9630
CYP450 3A4 SubstrateNon-substrate0.8100
CYP450 1A2 InhibitorNon-inhibitor0.8782
CYP450 2C9 InhibitorNon-inhibitor0.9780
CYP450 2D6 InhibitorNon-inhibitor0.9674
CYP450 2C19 InhibitorNon-inhibitor0.9918
CYP450 3A4 InhibitorNon-inhibitor0.9775
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9875
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9665
Non-inhibitor0.9868
AMES ToxicityNon AMES toxic0.9947
CarcinogensNon-carcinogens0.5746
Fish ToxicityHigh FHMT0.7297
Tetrahymena Pyriformis ToxicityHigh TPT0.9168
Honey Bee ToxicityHigh HBT0.7028
BiodegradationReady biodegradable0.8428
Acute Oral ToxicityIII0.6756
Carcinogenicity (Three-class)Non-required0.7505

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0778LogS
Caco-2 Permeability1.7320LogPapp, cm/s
Rat Acute Toxicity2.0173LD50, mol/kg
Fish Toxicity2.7909pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1894pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link