Vomifoliol (Predicted)

Basic Info

FADB-China IDP2459
Molecular NameVomifoliol
Basis for prediction Abscisic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6981
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8873
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCC1=CC(=O)CC(C)(C)C1(O)C=CC(C)O
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+0.5351
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7751
P-glycoprotein SubstrateSubstrate0.5061
P-glycoprotein InhibitorNon-inhibitor0.6157
Non-inhibitor0.9503
Renal Organic Cation TransporterNon-inhibitor0.9135
Distribution
Subcellular localizationMitochondria0.8521
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8599
CYP450 2D6 SubstrateNon-substrate0.8775
CYP450 3A4 SubstrateSubstrate0.6255
CYP450 1A2 InhibitorNon-inhibitor0.9041
CYP450 2C9 InhibitorNon-inhibitor0.8182
CYP450 2D6 InhibitorNon-inhibitor0.9394
CYP450 2C19 InhibitorNon-inhibitor0.8477
CYP450 3A4 InhibitorNon-inhibitor0.7800
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8070
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9789
Non-inhibitor0.9372
AMES ToxicityNon AMES toxic0.7924
CarcinogensNon-carcinogens0.7982
Fish ToxicityLow FHMT0.5743
Tetrahymena Pyriformis ToxicityHigh TPT0.6867
Honey Bee ToxicityHigh HBT0.8545
BiodegradationNot ready biodegradable0.8160
Acute Oral ToxicityIII0.7480
Carcinogenicity (Three-class)Non-required0.4825

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8834LogS
Caco-2 Permeability1.6487LogPapp, cm/s
Rat Acute Toxicity2.3406LD50, mol/kg
Fish Toxicity2.0368pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0806pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link