4-Hydroxy-alpha-methylbenzyl alcohol (Predicted)

Basic Info

FADB-China IDP1766
Molecular Name4-Hydroxy-alpha-methylbenzyl alcohol
Basis for prediction Octopamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7273
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8768
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(O)c1ccc(O)cc1
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+0.5829
Human Intestinal AbsorptionHIA+0.9959
Caco-2 PermeabilityCaco2+0.9165
P-glycoprotein SubstrateNon-substrate0.7115
P-glycoprotein InhibitorNon-inhibitor0.9792
Non-inhibitor0.9866
Renal Organic Cation TransporterNon-inhibitor0.8890
Distribution
Subcellular localizationMitochondria0.8395
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7577
CYP450 2D6 SubstrateNon-substrate0.8555
CYP450 3A4 SubstrateNon-substrate0.7090
CYP450 1A2 InhibitorNon-inhibitor0.7361
CYP450 2C9 InhibitorNon-inhibitor0.8619
CYP450 2D6 InhibitorNon-inhibitor0.9791
CYP450 2C19 InhibitorNon-inhibitor0.9055
CYP450 3A4 InhibitorNon-inhibitor0.8508
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7961
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8554
Non-inhibitor0.9547
AMES ToxicityNon AMES toxic0.9633
CarcinogensNon-carcinogens0.7310
Fish ToxicityLow FHMT0.5435
Tetrahymena Pyriformis ToxicityHigh TPT0.8518
Honey Bee ToxicityHigh HBT0.7834
BiodegradationReady biodegradable0.6070
Acute Oral ToxicityII0.5252
Carcinogenicity (Three-class)Non-required0.5775

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7715LogS
Caco-2 Permeability1.4893LogPapp, cm/s
Rat Acute Toxicity2.0537LD50, mol/kg
Fish Toxicity1.8581pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3471pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link