Imipramine (Predicted)

Basic Info

FADB-China IDP0126
Molecular NameImipramine
Basis for prediction N-mono-desmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8590
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9868
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21
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+0.9865
Human Intestinal AbsorptionHIA+0.9822
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.7684
P-glycoprotein InhibitorInhibitor0.8662
Inhibitor0.6205
Renal Organic Cation TransporterInhibitor0.8541
Distribution
Subcellular localizationMitochondria0.5272
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7799
CYP450 2D6 SubstrateSubstrate0.9532
CYP450 3A4 SubstrateSubstrate0.6718
CYP450 1A2 InhibitorNon-inhibitor0.7583
CYP450 2C9 InhibitorNon-inhibitor0.9089
CYP450 2D6 InhibitorInhibitor0.9017
CYP450 2C19 InhibitorNon-inhibitor0.9304
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8399
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9172
Inhibitor0.7771
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9329
Fish ToxicityHigh FHMT0.9596
Tetrahymena Pyriformis ToxicityHigh TPT0.9085
Honey Bee ToxicityLow HBT0.8132
BiodegradationNot ready biodegradable0.9819
Acute Oral ToxicityII0.7651
Carcinogenicity (Three-class)Non-required0.7266

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2521LogS
Caco-2 Permeability1.3347LogPapp, cm/s
Rat Acute Toxicity3.0187LD50, mol/kg
Fish Toxicity0.9282pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8202pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link