Desmethylclomipramine (Predicted)

Basic Info

FADB-China IDP2531
Molecular NameDesmethylclomipramine
Basis for prediction N-mono-desmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7949
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8536
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCNCCCN1c2ccccc2CCc2ccc(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+0.9757
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2+0.8175
P-glycoprotein SubstrateSubstrate0.7876
P-glycoprotein InhibitorInhibitor0.8277
Inhibitor0.6426
Renal Organic Cation TransporterInhibitor0.7960
Distribution
Subcellular localizationLysosome0.8977
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7751
CYP450 2D6 SubstrateSubstrate0.7534
CYP450 3A4 SubstrateSubstrate0.5825
CYP450 1A2 InhibitorInhibitor0.9479
CYP450 2C9 InhibitorNon-inhibitor0.9106
CYP450 2D6 InhibitorInhibitor0.8834
CYP450 2C19 InhibitorNon-inhibitor0.8963
CYP450 3A4 InhibitorInhibitor0.8009
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6226
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8110
Inhibitor0.8677
AMES ToxicityNon AMES toxic0.7891
CarcinogensNon-carcinogens0.9220
Fish ToxicityHigh FHMT0.9771
Tetrahymena Pyriformis ToxicityHigh TPT0.9866
Honey Bee ToxicityLow HBT0.8564
BiodegradationNot ready biodegradable0.9935
Acute Oral ToxicityIII0.5798
Carcinogenicity (Three-class)Non-required0.7360

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2610LogS
Caco-2 Permeability1.1688LogPapp, cm/s
Rat Acute Toxicity2.6786LD50, mol/kg
Fish Toxicity1.0504pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6648pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link