Carphenazine (Predicted)

Basic Info

FADB-China IDP2105
Molecular NameCarphenazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7449
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9429
Similarity (based on MCS)0.6875
2D StructureNo image
SMILESCCC(=O)c1ccc2c(c1)N(CCCN1CCN(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+0.9381
Human Intestinal AbsorptionHIA+0.9957
Caco-2 PermeabilityCaco2-0.5256
P-glycoprotein SubstrateSubstrate0.8669
P-glycoprotein InhibitorInhibitor0.8870
Inhibitor0.5071
Renal Organic Cation TransporterNon-inhibitor0.5433
Distribution
Subcellular localizationMitochondria0.6292
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7112
CYP450 2D6 SubstrateSubstrate0.6780
CYP450 3A4 SubstrateNon-substrate0.6579
CYP450 1A2 InhibitorInhibitor0.7766
CYP450 2C9 InhibitorNon-inhibitor0.8994
CYP450 2D6 InhibitorInhibitor0.8884
CYP450 2C19 InhibitorNon-inhibitor0.8710
CYP450 3A4 InhibitorNon-inhibitor0.7666
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5277
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8723
Inhibitor0.7422
AMES ToxicityNon AMES toxic0.7926
CarcinogensNon-carcinogens0.8653
Fish ToxicityHigh FHMT0.5377
Tetrahymena Pyriformis ToxicityHigh TPT0.8368
Honey Bee ToxicityLow HBT0.7872
BiodegradationNot ready biodegradable0.9845
Acute Oral ToxicityII0.5867
Carcinogenicity (Three-class)Non-required0.6968

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6809LogS
Caco-2 Permeability1.4237LogPapp, cm/s
Rat Acute Toxicity2.7171LD50, mol/kg
Fish Toxicity1.9672pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4519pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link