7-hydroxy-4-methyl-2H-chromen-2-one (Predicted)

Basic Info

FADB-China IDP1899
Molecular Name7-hydroxy-4-methyl-2H-chromen-2-one
Basis for prediction Umbelliferone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5556
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7605
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCc1cc(=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+0.8446
Human Intestinal AbsorptionHIA+0.9944
Caco-2 PermeabilityCaco2+0.9151
P-glycoprotein SubstrateNon-substrate0.5419
P-glycoprotein InhibitorNon-inhibitor0.9142
Non-inhibitor0.9356
Renal Organic Cation TransporterNon-inhibitor0.8790
Distribution
Subcellular localizationMitochondria0.6005
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7144
CYP450 2D6 SubstrateNon-substrate0.9227
CYP450 3A4 SubstrateNon-substrate0.7142
CYP450 1A2 InhibitorInhibitor0.9108
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9725
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8379
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8952
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9281
Non-inhibitor0.9656
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9167
Fish ToxicityHigh FHMT0.8100
Tetrahymena Pyriformis ToxicityHigh TPT0.9192
Honey Bee ToxicityHigh HBT0.7917
BiodegradationNot ready biodegradable0.6791
Acute Oral ToxicityIII0.8133
Carcinogenicity (Three-class)Non-required0.4806

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9102LogS
Caco-2 Permeability1.3119LogPapp, cm/s
Rat Acute Toxicity1.8812LD50, mol/kg
Fish Toxicity0.8065pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3661pIGC50, ug/L

References

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