Desipramine hydrochloride (Predicted)

Basic Info

FADB-China IDP0127
Molecular NameDesipramine hydrochloride
Basis for prediction N-mono-desmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9872
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCNCCCN1c2ccccc2CCc2ccccc21.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+0.9663
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7999
P-glycoprotein SubstrateSubstrate0.8077
P-glycoprotein InhibitorInhibitor0.7541
Inhibitor0.6486
Renal Organic Cation TransporterInhibitor0.7670
Distribution
Subcellular localizationLysosome0.7778
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7444
CYP450 2D6 SubstrateSubstrate0.7538
CYP450 3A4 SubstrateSubstrate0.5410
CYP450 1A2 InhibitorInhibitor0.8788
CYP450 2C9 InhibitorNon-inhibitor0.9136
CYP450 2D6 InhibitorInhibitor0.8154
CYP450 2C19 InhibitorNon-inhibitor0.8904
CYP450 3A4 InhibitorInhibitor0.9028
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7552
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8721
Inhibitor0.8686
AMES ToxicityNon AMES toxic0.7805
CarcinogensNon-carcinogens0.9031
Fish ToxicityHigh FHMT0.9489
Tetrahymena Pyriformis ToxicityHigh TPT0.9726
Honey Bee ToxicityLow HBT0.8501
BiodegradationNot ready biodegradable0.9918
Acute Oral ToxicityII0.4643
Carcinogenicity (Three-class)Non-required0.7130

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9059LogS
Caco-2 Permeability1.1135LogPapp, cm/s
Rat Acute Toxicity2.7463LD50, mol/kg
Fish Toxicity1.1438pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5880pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link