Trimipramine maleate (Predicted)

Basic Info

FADB-China IDP2530
Molecular NameTrimipramine maleate
Basis for prediction N-mono-desmethylsibutramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6592
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9034
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)C=CC(=O)O
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+0.6183
Human Intestinal AbsorptionHIA+0.8155
Caco-2 PermeabilityCaco2+0.5566
P-glycoprotein SubstrateSubstrate0.7770
P-glycoprotein InhibitorInhibitor0.6382
Inhibitor0.8209
Renal Organic Cation TransporterNon-inhibitor0.6764
Distribution
Subcellular localizationMitochondria0.6597
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7619
CYP450 2D6 SubstrateNon-substrate0.6416
CYP450 3A4 SubstrateSubstrate0.6165
CYP450 1A2 InhibitorNon-inhibitor0.7764
CYP450 2C9 InhibitorNon-inhibitor0.8431
CYP450 2D6 InhibitorNon-inhibitor0.6812
CYP450 2C19 InhibitorNon-inhibitor0.8231
CYP450 3A4 InhibitorNon-inhibitor0.6618
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9390
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9645
Non-inhibitor0.5857
AMES ToxicityNon AMES toxic0.7085
CarcinogensNon-carcinogens0.9006
Fish ToxicityHigh FHMT0.9916
Tetrahymena Pyriformis ToxicityHigh TPT0.9614
Honey Bee ToxicityLow HBT0.7644
BiodegradationNot ready biodegradable0.9910
Acute Oral ToxicityIII0.6688
Carcinogenicity (Three-class)Non-required0.6287

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0903LogS
Caco-2 Permeability0.8764LogPapp, cm/s
Rat Acute Toxicity2.4782LD50, mol/kg
Fish Toxicity0.9614pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8085pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link