Methyl salicylate (Predicted)

Basic Info

FADB-China IDP1523
Molecular NameMethyl salicylate
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7463
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8392
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCOC(=O)c1ccccc1O
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+0.8591
Human Intestinal AbsorptionHIA+0.9897
Caco-2 PermeabilityCaco2+0.8216
P-glycoprotein SubstrateNon-substrate0.7044
P-glycoprotein InhibitorNon-inhibitor0.9220
Non-inhibitor0.9625
Renal Organic Cation TransporterNon-inhibitor0.8825
Distribution
Subcellular localizationMitochondria0.9381
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7498
CYP450 2D6 SubstrateNon-substrate0.8993
CYP450 3A4 SubstrateNon-substrate0.7088
CYP450 1A2 InhibitorNon-inhibitor0.8013
CYP450 2C9 InhibitorNon-inhibitor0.9759
CYP450 2D6 InhibitorNon-inhibitor0.9781
CYP450 2C19 InhibitorNon-inhibitor0.8628
CYP450 3A4 InhibitorNon-inhibitor0.9780
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9199
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9496
Non-inhibitor0.9805
AMES ToxicityNon AMES toxic0.9188
CarcinogensNon-carcinogens0.8577
Fish ToxicityHigh FHMT0.8021
Tetrahymena Pyriformis ToxicityHigh TPT0.8689
Honey Bee ToxicityHigh HBT0.8080
BiodegradationReady biodegradable0.8557
Acute Oral ToxicityIII0.8105
Carcinogenicity (Three-class)Non-required0.6455

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6690LogS
Caco-2 Permeability1.1721LogPapp, cm/s
Rat Acute Toxicity2.1324LD50, mol/kg
Fish Toxicity1.3325pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2089pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link