Trimipramine (Predicted)

Basic Info

FADB-China IDP2528
Molecular NameTrimipramine
Basis for prediction N-mono-desmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7468
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9533
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(CN(C)C)CN1c2ccccc2CCc2ccccc21
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+0.9861
Human Intestinal AbsorptionHIA+0.9739
Caco-2 PermeabilityCaco2+0.8059
P-glycoprotein SubstrateSubstrate0.6559
P-glycoprotein InhibitorInhibitor0.8838
Inhibitor0.8826
Renal Organic Cation TransporterInhibitor0.7098
Distribution
Subcellular localizationMitochondria0.6208
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7898
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.6698
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9094
CYP450 3A4 InhibitorNon-inhibitor0.6132
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6083
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9065
Inhibitor0.8271
AMES ToxicityNon AMES toxic0.8109
CarcinogensNon-carcinogens0.9021
Fish ToxicityHigh FHMT0.9301
Tetrahymena Pyriformis ToxicityHigh TPT0.8784
Honey Bee ToxicityLow HBT0.7622
BiodegradationNot ready biodegradable0.9886
Acute Oral ToxicityII0.5126
Carcinogenicity (Three-class)Non-required0.6223

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6567LogS
Caco-2 Permeability1.4115LogPapp, cm/s
Rat Acute Toxicity2.8709LD50, mol/kg
Fish Toxicity1.0577pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8110pIGC50, ug/L

References

TitleData Sources
Source DrugBank, , T3DB
PubChem LinkURL Link