7-AMINO-4-METHYL-CHROMEN-2-ONE (Predicted)

Basic Info

FADB-China IDP1891
Molecular Name7-AMINO-4-METHYL-CHROMEN-2-ONE
Basis for prediction 7-Aminocoumarin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5556
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7568
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCc1cc(=O)oc2cc(N)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+0.8750
Human Intestinal AbsorptionHIA+0.9860
Caco-2 PermeabilityCaco2+0.6716
P-glycoprotein SubstrateNon-substrate0.7337
P-glycoprotein InhibitorNon-inhibitor0.8339
Non-inhibitor0.9153
Renal Organic Cation TransporterNon-inhibitor0.8632
Distribution
Subcellular localizationLysosome0.6459
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7603
CYP450 2D6 SubstrateNon-substrate0.7489
CYP450 3A4 SubstrateNon-substrate0.6194
CYP450 1A2 InhibitorInhibitor0.9003
CYP450 2C9 InhibitorNon-inhibitor0.8614
CYP450 2D6 InhibitorNon-inhibitor0.8836
CYP450 2C19 InhibitorNon-inhibitor0.7249
CYP450 3A4 InhibitorNon-inhibitor0.5351
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7116
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8733
Non-inhibitor0.9058
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.8880
Fish ToxicityHigh FHMT0.6785
Tetrahymena Pyriformis ToxicityHigh TPT0.9364
Honey Bee ToxicityLow HBT0.5073
BiodegradationNot ready biodegradable0.7800
Acute Oral ToxicityIII0.8016
Carcinogenicity (Three-class)Warning0.4598

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9308LogS
Caco-2 Permeability1.3213LogPapp, cm/s
Rat Acute Toxicity1.9424LD50, mol/kg
Fish Toxicity1.2617pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3618pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link