COUMESTROL (Predicted)

Basic Info

FADB-China IDP1964
Molecular NameCOUMESTROL
Basis for prediction Wedelolactone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4774
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8281
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESO=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
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+0.8464
Human Intestinal AbsorptionHIA+0.9727
Caco-2 PermeabilityCaco2-0.6028
P-glycoprotein SubstrateNon-substrate0.5891
P-glycoprotein InhibitorNon-inhibitor0.9647
Non-inhibitor0.9408
Renal Organic Cation TransporterNon-inhibitor0.8572
Distribution
Subcellular localizationMitochondria0.7053
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8120
CYP450 2D6 SubstrateNon-substrate0.9087
CYP450 3A4 SubstrateNon-substrate0.7289
CYP450 1A2 InhibitorInhibitor0.7078
CYP450 2C9 InhibitorInhibitor0.6706
CYP450 2D6 InhibitorNon-inhibitor0.6357
CYP450 2C19 InhibitorNon-inhibitor0.6297
CYP450 3A4 InhibitorInhibitor0.7053
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6982
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9435
Non-inhibitor0.9559
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9480
Fish ToxicityHigh FHMT0.9370
Tetrahymena Pyriformis ToxicityHigh TPT0.8526
Honey Bee ToxicityHigh HBT0.7668
BiodegradationNot ready biodegradable0.7994
Acute Oral ToxicityII0.5103
Carcinogenicity (Three-class)Non-required0.4120

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0104LogS
Caco-2 Permeability0.5927LogPapp, cm/s
Rat Acute Toxicity2.6711LD50, mol/kg
Fish Toxicity0.5473pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2263pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link