AM251 (Predicted)

Basic Info

FADB-China IDP0121
Molecular NameAM251
Basis for prediction Rimonabant
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9143
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9687
Similarity (based on MCS)0.9355
2D StructureNo image
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
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+0.8667
Human Intestinal AbsorptionHIA+0.9958
Caco-2 PermeabilityCaco2-0.6208
P-glycoprotein SubstrateSubstrate0.5632
P-glycoprotein InhibitorInhibitor0.5938
Non-inhibitor0.9187
Renal Organic Cation TransporterNon-inhibitor0.6070
Distribution
Subcellular localizationMitochondria0.8661
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6541
CYP450 2D6 SubstrateNon-substrate0.7298
CYP450 3A4 SubstrateSubstrate0.7284
CYP450 1A2 InhibitorNon-inhibitor0.5822
CYP450 2C9 InhibitorInhibitor0.8949
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorInhibitor0.8993
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9175
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6302
Inhibitor0.7798
AMES ToxicityNon AMES toxic0.5912
CarcinogensNon-carcinogens0.7604
Fish ToxicityHigh FHMT0.9983
Tetrahymena Pyriformis ToxicityHigh TPT0.9610
Honey Bee ToxicityLow HBT0.9385
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6033
Carcinogenicity (Three-class)Non-required0.5149

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1513LogS
Caco-2 Permeability0.9053LogPapp, cm/s
Rat Acute Toxicity2.5438LD50, mol/kg
Fish Toxicity1.3459pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7074pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link