Vanillylidene acetone (Predicted)

Basic Info

FADB-China IDP2332
Molecular NameVanillylidene acetone
Basis for prediction -
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5714
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8846
Similarity (based on MCS)0.5185
2D StructureNo image
SMILESCOc1cc(C=CC(C)=O)ccc1O
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+0.7451
Human Intestinal AbsorptionHIA+0.9971
Caco-2 PermeabilityCaco2+0.9199
P-glycoprotein SubstrateNon-substrate0.6264
P-glycoprotein InhibitorNon-inhibitor0.7625
Non-inhibitor0.8157
Renal Organic Cation TransporterNon-inhibitor0.8949
Distribution
Subcellular localizationMitochondria0.8861
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7572
CYP450 2D6 SubstrateNon-substrate0.8288
CYP450 3A4 SubstrateNon-substrate0.5905
CYP450 1A2 InhibitorNon-inhibitor0.5704
CYP450 2C9 InhibitorNon-inhibitor0.9550
CYP450 2D6 InhibitorNon-inhibitor0.9267
CYP450 2C19 InhibitorNon-inhibitor0.6309
CYP450 3A4 InhibitorNon-inhibitor0.8021
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6804
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9675
Non-inhibitor0.9396
AMES ToxicityNon AMES toxic0.8820
CarcinogensNon-carcinogens0.8599
Fish ToxicityHigh FHMT0.8808
Tetrahymena Pyriformis ToxicityHigh TPT0.9784
Honey Bee ToxicityHigh HBT0.8193
BiodegradationNot ready biodegradable0.5324
Acute Oral ToxicityIII0.8684
Carcinogenicity (Three-class)Non-required0.5972

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2392LogS
Caco-2 Permeability1.5193LogPapp, cm/s
Rat Acute Toxicity1.7858LD50, mol/kg
Fish Toxicity1.4715pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7499pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link