Imipramine hydrochloride (Predicted)

Basic Info

FADB-China IDP2529
Molecular NameImipramine hydrochloride
Basis for prediction N-mono-desmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8481
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9868
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
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+0.9839
Human Intestinal AbsorptionHIA+0.9947
Caco-2 PermeabilityCaco2+0.8562
P-glycoprotein SubstrateSubstrate0.7313
P-glycoprotein InhibitorInhibitor0.8214
Inhibitor0.7761
Renal Organic Cation TransporterInhibitor0.8484
Distribution
Subcellular localizationMitochondria0.5455
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7349
CYP450 2D6 SubstrateSubstrate0.9107
CYP450 3A4 SubstrateSubstrate0.7259
CYP450 1A2 InhibitorInhibitor0.5603
CYP450 2C9 InhibitorNon-inhibitor0.9160
CYP450 2D6 InhibitorInhibitor0.8695
CYP450 2C19 InhibitorNon-inhibitor0.9001
CYP450 3A4 InhibitorNon-inhibitor0.7341
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7599
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9127
Inhibitor0.7473
AMES ToxicityNon AMES toxic0.8210
CarcinogensNon-carcinogens0.8817
Fish ToxicityHigh FHMT0.9733
Tetrahymena Pyriformis ToxicityHigh TPT0.9508
Honey Bee ToxicityLow HBT0.8372
BiodegradationNot ready biodegradable0.9936
Acute Oral ToxicityIII0.5740
Carcinogenicity (Three-class)Non-required0.7129

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5037LogS
Caco-2 Permeability1.2727LogPapp, cm/s
Rat Acute Toxicity2.8931LD50, mol/kg
Fish Toxicity0.7517pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8573pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link