Benzyl alcohol (Predicted)

Basic Info

FADB-China IDP1170
Molecular NameBenzyl alcohol
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5926
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7083
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESOCc1ccccc1
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+0.9698
Human Intestinal AbsorptionHIA+0.9906
Caco-2 PermeabilityCaco2+0.8859
P-glycoprotein SubstrateNon-substrate0.8373
P-glycoprotein InhibitorNon-inhibitor0.9803
Non-inhibitor0.9629
Renal Organic Cation TransporterNon-inhibitor0.8259
Distribution
Subcellular localizationMitochondria0.4584
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7995
CYP450 2D6 SubstrateNon-substrate0.9234
CYP450 3A4 SubstrateNon-substrate0.8408
CYP450 1A2 InhibitorInhibitor0.5434
CYP450 2C9 InhibitorNon-inhibitor0.9285
CYP450 2D6 InhibitorNon-inhibitor0.9623
CYP450 2C19 InhibitorNon-inhibitor0.7859
CYP450 3A4 InhibitorNon-inhibitor0.9558
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8458
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8998
Non-inhibitor0.9625
AMES ToxicityNon AMES toxic0.9645
CarcinogensNon-carcinogens0.5381
Fish ToxicityLow FHMT0.5083
Tetrahymena Pyriformis ToxicityHigh TPT0.8899
Honey Bee ToxicityHigh HBT0.7286
BiodegradationReady biodegradable0.8774
Acute Oral ToxicityIII0.8069
Carcinogenicity (Three-class)Non-required0.7056

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.4622LogS
Caco-2 Permeability1.8590LogPapp, cm/s
Rat Acute Toxicity1.9753LD50, mol/kg
Fish Toxicity1.6025pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7048pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link