Salicyl Alcohol (Predicted)

Basic Info

FADB-China IDP1535
Molecular NameSalicyl Alcohol
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7143
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESOCc1ccccc1O
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+0.7976
Human Intestinal AbsorptionHIA+0.9914
Caco-2 PermeabilityCaco2+0.7091
P-glycoprotein SubstrateNon-substrate0.7610
P-glycoprotein InhibitorNon-inhibitor0.9374
Non-inhibitor0.9364
Renal Organic Cation TransporterNon-inhibitor0.8348
Distribution
Subcellular localizationMitochondria0.7925
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8183
CYP450 2D6 SubstrateNon-substrate0.8675
CYP450 3A4 SubstrateNon-substrate0.7586
CYP450 1A2 InhibitorInhibitor0.5458
CYP450 2C9 InhibitorNon-inhibitor0.9032
CYP450 2D6 InhibitorNon-inhibitor0.9496
CYP450 2C19 InhibitorNon-inhibitor0.6219
CYP450 3A4 InhibitorNon-inhibitor0.8989
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6132
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8508
Non-inhibitor0.9295
AMES ToxicityNon AMES toxic0.7624
CarcinogensNon-carcinogens0.8456
Fish ToxicityLow FHMT0.7394
Tetrahymena Pyriformis ToxicityLow TPT0.8365
Honey Bee ToxicityHigh HBT0.7278
BiodegradationReady biodegradable0.9097
Acute Oral ToxicityII0.6063
Carcinogenicity (Three-class)Non-required0.7656

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.2275LogS
Caco-2 Permeability1.3350LogPapp, cm/s
Rat Acute Toxicity2.2035LD50, mol/kg
Fish Toxicity1.5310pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8247pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link