Carphenazine (Predicted)

Basic Info

FADB-China IDP2099
Molecular NameCarphenazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7292
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8558
Similarity (based on MCS)0.6061
2D StructureNo image
SMILESCCC(=O)c1ccc2c(c1)N(CCN1CCN(CCO)CC1)c1ccccc1S2
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+0.9651
Human Intestinal AbsorptionHIA+0.9941
Caco-2 PermeabilityCaco2-0.5189
P-glycoprotein SubstrateSubstrate0.8797
P-glycoprotein InhibitorInhibitor0.8874
Non-inhibitor0.5543
Renal Organic Cation TransporterNon-inhibitor0.5663
Distribution
Subcellular localizationMitochondria0.6274
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7229
CYP450 2D6 SubstrateSubstrate0.6853
CYP450 3A4 SubstrateNon-substrate0.6650
CYP450 1A2 InhibitorInhibitor0.7862
CYP450 2C9 InhibitorNon-inhibitor0.9027
CYP450 2D6 InhibitorInhibitor0.8766
CYP450 2C19 InhibitorNon-inhibitor0.7951
CYP450 3A4 InhibitorNon-inhibitor0.6655
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5559
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8272
Inhibitor0.7613
AMES ToxicityNon AMES toxic0.8058
CarcinogensNon-carcinogens0.8774
Fish ToxicityLow FHMT0.5707
Tetrahymena Pyriformis ToxicityHigh TPT0.8698
Honey Bee ToxicityLow HBT0.7783
BiodegradationNot ready biodegradable0.9848
Acute Oral ToxicityII0.5247
Carcinogenicity (Three-class)Non-required0.6929

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6522LogS
Caco-2 Permeability1.4756LogPapp, cm/s
Rat Acute Toxicity2.6455LD50, mol/kg
Fish Toxicity1.9524pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4516pIGC50, ug/L

References

TitleData Sources
Source DrugBank, T3DB
PubChem LinkURL Link