Promazine (Predicted)

Basic Info

FADB-China IDP1838
Molecular NamePromazine
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7895
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCN(C)CCCN1c2ccccc2Sc2ccccc21
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+0.9870
Human Intestinal AbsorptionHIA+0.9718
Caco-2 PermeabilityCaco2+0.8813
P-glycoprotein SubstrateSubstrate0.7933
P-glycoprotein InhibitorInhibitor0.6857
Inhibitor0.6352
Renal Organic Cation TransporterInhibitor0.7561
Distribution
Subcellular localizationLysosome0.3811
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7526
CYP450 2D6 SubstrateSubstrate0.9334
CYP450 3A4 SubstrateSubstrate0.5578
CYP450 1A2 InhibitorInhibitor0.8935
CYP450 2C9 InhibitorNon-inhibitor0.9483
CYP450 2D6 InhibitorInhibitor0.9622
CYP450 2C19 InhibitorNon-inhibitor0.7980
CYP450 3A4 InhibitorNon-inhibitor0.9166
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6784
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9662
Inhibitor0.7828
AMES ToxicityNon AMES toxic0.9176
CarcinogensNon-carcinogens0.9545
Fish ToxicityHigh FHMT0.8253
Tetrahymena Pyriformis ToxicityHigh TPT0.7974
Honey Bee ToxicityLow HBT0.7660
BiodegradationNot ready biodegradable0.9921
Acute Oral ToxicityII0.7604
Carcinogenicity (Three-class)Non-required0.7464

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3626LogS
Caco-2 Permeability1.3762LogPapp, cm/s
Rat Acute Toxicity2.9416LD50, mol/kg
Fish Toxicity1.5437pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7623pIGC50, ug/L

References

TitleData Sources
Source DrugBank, HPV EPA Chemicals, T3DB
PubChem LinkURL Link