Butyl salicylate (Predicted)

Basic Info

FADB-China IDP1213
Molecular NameButyl salicylate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6316
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7549
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCCCCOC(=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+0.8367
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2+0.8329
P-glycoprotein SubstrateNon-substrate0.5546
P-glycoprotein InhibitorNon-inhibitor0.8469
Non-inhibitor0.9620
Renal Organic Cation TransporterNon-inhibitor0.8182
Distribution
Subcellular localizationMitochondria0.9065
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7674
CYP450 2D6 SubstrateNon-substrate0.8609
CYP450 3A4 SubstrateNon-substrate0.6138
CYP450 1A2 InhibitorInhibitor0.8661
CYP450 2C9 InhibitorNon-inhibitor0.8223
CYP450 2D6 InhibitorNon-inhibitor0.9100
CYP450 2C19 InhibitorInhibitor0.7328
CYP450 3A4 InhibitorNon-inhibitor0.9596
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8510
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9093
Non-inhibitor0.9279
AMES ToxicityNon AMES toxic0.9210
CarcinogensNon-carcinogens0.8500
Fish ToxicityHigh FHMT0.8984
Tetrahymena Pyriformis ToxicityHigh TPT0.9874
Honey Bee ToxicityHigh HBT0.7069
BiodegradationReady biodegradable0.8968
Acute Oral ToxicityIII0.8664
Carcinogenicity (Three-class)Non-required0.6065

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7692LogS
Caco-2 Permeability1.2893LogPapp, cm/s
Rat Acute Toxicity2.0265LD50, mol/kg
Fish Toxicity0.3992pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5680pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link