3-Chloro-7-hydroxy-4-methyl-2-benzopyrone (Predicted)

Basic Info

FADB-China IDP1902
Molecular Name3-Chloro-7-hydroxy-4-methyl-2-benzopyrone
Basis for prediction Umbelliferone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4783
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6480
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCc1c(Cl)c(=O)oc2cc(O)ccc12
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+0.8880
Human Intestinal AbsorptionHIA+0.9946
Caco-2 PermeabilityCaco2+0.8690
P-glycoprotein SubstrateNon-substrate0.5533
P-glycoprotein InhibitorNon-inhibitor0.9232
Non-inhibitor0.9624
Renal Organic Cation TransporterNon-inhibitor0.8878
Distribution
Subcellular localizationMitochondria0.5611
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7078
CYP450 2D6 SubstrateNon-substrate0.9010
CYP450 3A4 SubstrateNon-substrate0.6468
CYP450 1A2 InhibitorInhibitor0.8294
CYP450 2C9 InhibitorInhibitor0.7028
CYP450 2D6 InhibitorNon-inhibitor0.9243
CYP450 2C19 InhibitorNon-inhibitor0.8555
CYP450 3A4 InhibitorNon-inhibitor0.8792
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7662
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9053
Non-inhibitor0.9610
AMES ToxicityNon AMES toxic0.8868
CarcinogensNon-carcinogens0.8967
Fish ToxicityHigh FHMT0.9516
Tetrahymena Pyriformis ToxicityHigh TPT0.9802
Honey Bee ToxicityHigh HBT0.7134
BiodegradationNot ready biodegradable0.9769
Acute Oral ToxicityII0.3890
Carcinogenicity (Three-class)Danger0.4240

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0858LogS
Caco-2 Permeability1.4002LogPapp, cm/s
Rat Acute Toxicity3.7361LD50, mol/kg
Fish Toxicity0.0497pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8711pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link