5,7-Dihydroxy-4-methylcoumarin (Predicted)

Basic Info

FADB-China IDP1903
Molecular Name5,7-Dihydroxy-4-methylcoumarin
Basis for prediction Umbelliferone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4130
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6883
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCc1cc(=O)oc2cc(O)cc(O)c12
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+0.5482
Human Intestinal AbsorptionHIA+0.9358
Caco-2 PermeabilityCaco2+0.9020
P-glycoprotein SubstrateSubstrate0.5630
P-glycoprotein InhibitorNon-inhibitor0.9679
Non-inhibitor0.9513
Renal Organic Cation TransporterNon-inhibitor0.9026
Distribution
Subcellular localizationMitochondria0.5694
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7189
CYP450 2D6 SubstrateNon-substrate0.9014
CYP450 3A4 SubstrateNon-substrate0.6705
CYP450 1A2 InhibitorInhibitor0.7511
CYP450 2C9 InhibitorNon-inhibitor0.7467
CYP450 2D6 InhibitorNon-inhibitor0.9402
CYP450 2C19 InhibitorNon-inhibitor0.8813
CYP450 3A4 InhibitorInhibitor0.7556
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6794
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9412
Non-inhibitor0.9415
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9347
Fish ToxicityHigh FHMT0.7510
Tetrahymena Pyriformis ToxicityHigh TPT0.8294
Honey Bee ToxicityHigh HBT0.7609
BiodegradationNot ready biodegradable0.6725
Acute Oral ToxicityIII0.8271
Carcinogenicity (Three-class)Non-required0.5806

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8059LogS
Caco-2 Permeability0.7249LogPapp, cm/s
Rat Acute Toxicity2.0795LD50, mol/kg
Fish Toxicity1.0234pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0675pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link