7-Hydroxycoumarin (Predicted)

Basic Info

FADB-China IDP1935
Molecular Name7-Hydroxycoumarin
Basis for prediction Herniarin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7253
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9039
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESO=c1ccc2ccc(O)cc2o1
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+0.8971
Human Intestinal AbsorptionHIA+0.9903
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateNon-substrate0.6269
P-glycoprotein InhibitorNon-inhibitor0.9317
Non-inhibitor0.9336
Renal Organic Cation TransporterNon-inhibitor0.8728
Distribution
Subcellular localizationMitochondria0.5575
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7808
CYP450 2D6 SubstrateNon-substrate0.9335
CYP450 3A4 SubstrateNon-substrate0.7528
CYP450 1A2 InhibitorInhibitor0.8298
CYP450 2C9 InhibitorNon-inhibitor0.8700
CYP450 2D6 InhibitorNon-inhibitor0.9420
CYP450 2C19 InhibitorNon-inhibitor0.7922
CYP450 3A4 InhibitorNon-inhibitor0.8380
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9069
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9366
Non-inhibitor0.9674
AMES ToxicityNon AMES toxic0.9448
CarcinogensNon-carcinogens0.9263
Fish ToxicityHigh FHMT0.8061
Tetrahymena Pyriformis ToxicityHigh TPT0.8302
Honey Bee ToxicityHigh HBT0.8005
BiodegradationNot ready biodegradable0.5514
Acute Oral ToxicityIII0.5546
Carcinogenicity (Three-class)Non-required0.4671

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7456LogS
Caco-2 Permeability1.3028LogPapp, cm/s
Rat Acute Toxicity2.2141LD50, mol/kg
Fish Toxicity0.9978pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3612pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link