Surinabant (Predicted)

Basic Info

FADB-China IDP2490
Molecular NameSurinabant
Basis for prediction Rimonabant
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7887
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9243
Similarity (based on MCS)0.9062
2D StructureNo image
SMILESCCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)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+0.7902
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.6154
P-glycoprotein SubstrateSubstrate0.6126
P-glycoprotein InhibitorInhibitor0.7355
Non-inhibitor0.7629
Renal Organic Cation TransporterNon-inhibitor0.6165
Distribution
Subcellular localizationMitochondria0.8478
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7085
CYP450 2D6 SubstrateNon-substrate0.7220
CYP450 3A4 SubstrateSubstrate0.7015
CYP450 1A2 InhibitorInhibitor0.5068
CYP450 2C9 InhibitorInhibitor0.7889
CYP450 2D6 InhibitorInhibitor0.7603
CYP450 2C19 InhibitorInhibitor0.7941
CYP450 3A4 InhibitorNon-inhibitor0.6915
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9322
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6042
Inhibitor0.8368
AMES ToxicityNon AMES toxic0.5606
CarcinogensNon-carcinogens0.6802
Fish ToxicityHigh FHMT0.9992
Tetrahymena Pyriformis ToxicityHigh TPT0.9886
Honey Bee ToxicityLow HBT0.9320
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5539
Carcinogenicity (Three-class)Non-required0.5278

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5265LogS
Caco-2 Permeability0.7061LogPapp, cm/s
Rat Acute Toxicity2.6401LD50, mol/kg
Fish Toxicity1.2831pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7598pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link