Perphenazine (Predicted)

Basic Info

FADB-China IDP1837
Molecular NamePerphenazine
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7191
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9288
Similarity (based on MCS)0.6552
2D StructureNo image
SMILESOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
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+0.9683
Human Intestinal AbsorptionHIA+0.9476
Caco-2 PermeabilityCaco2-0.5126
P-glycoprotein SubstrateSubstrate0.7862
P-glycoprotein InhibitorInhibitor0.8563
Inhibitor0.7689
Renal Organic Cation TransporterInhibitor0.5807
Distribution
Subcellular localizationMitochondria0.6061
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7442
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateNon-substrate0.6813
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.9278
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.9089
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7548
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7745
Inhibitor0.7066
AMES ToxicityNon AMES toxic0.8093
CarcinogensNon-carcinogens0.8836
Fish ToxicityHigh FHMT0.8792
Tetrahymena Pyriformis ToxicityHigh TPT0.9544
Honey Bee ToxicityLow HBT0.8178
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.7409
Carcinogenicity (Three-class)Non-required0.6843

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0978LogS
Caco-2 Permeability1.0054LogPapp, cm/s
Rat Acute Toxicity3.0725LD50, mol/kg
Fish Toxicity1.6576pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8674pIGC50, ug/L

References

TitleData Sources
Source DrugBank, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link