Clomipramine (Predicted)

Basic Info

FADB-China IDP2533
Molecular NameClomipramine
Basis for prediction N-mono-desmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6582
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8440
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
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+0.9793
Human Intestinal AbsorptionHIA+0.9843
Caco-2 PermeabilityCaco2+0.8391
P-glycoprotein SubstrateSubstrate0.7618
P-glycoprotein InhibitorInhibitor0.8573
Inhibitor0.8387
Renal Organic Cation TransporterInhibitor0.8520
Distribution
Subcellular localizationLysosome0.4552
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7875
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateSubstrate0.7408
CYP450 1A2 InhibitorInhibitor0.8374
CYP450 2C9 InhibitorNon-inhibitor0.9176
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.7971
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6074
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8890
Inhibitor0.8029
AMES ToxicityNon AMES toxic0.8735
CarcinogensNon-carcinogens0.8971
Fish ToxicityHigh FHMT0.9873
Tetrahymena Pyriformis ToxicityHigh TPT0.9740
Honey Bee ToxicityLow HBT0.8502
BiodegradationNot ready biodegradable0.9967
Acute Oral ToxicityIII0.8138
Carcinogenicity (Three-class)Non-required0.7124

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6543LogS
Caco-2 Permeability1.1250LogPapp, cm/s
Rat Acute Toxicity2.7426LD50, mol/kg
Fish Toxicity0.8630pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9009pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link