Promazine hydrochloride (Predicted)

Basic Info

FADB-China IDP1841
Molecular NamePromazine hydrochloride
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7792
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCN(C)CCCN1c2ccccc2Sc2ccccc21.Cl
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+0.9846
Human Intestinal AbsorptionHIA+0.9917
Caco-2 PermeabilityCaco2+0.8760
P-glycoprotein SubstrateSubstrate0.7591
P-glycoprotein InhibitorInhibitor0.6322
Inhibitor0.7854
Renal Organic Cation TransporterInhibitor0.7482
Distribution
Subcellular localizationLysosome0.5409
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7047
CYP450 2D6 SubstrateSubstrate0.8966
CYP450 3A4 SubstrateSubstrate0.6274
CYP450 1A2 InhibitorInhibitor0.9097
CYP450 2C9 InhibitorNon-inhibitor0.9310
CYP450 2D6 InhibitorInhibitor0.9425
CYP450 2C19 InhibitorNon-inhibitor0.6248
CYP450 3A4 InhibitorNon-inhibitor0.9077
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5351
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9643
Inhibitor0.7502
AMES ToxicityNon AMES toxic0.8777
CarcinogensNon-carcinogens0.9224
Fish ToxicityHigh FHMT0.8774
Tetrahymena Pyriformis ToxicityHigh TPT0.8710
Honey Bee ToxicityLow HBT0.7949
BiodegradationNot ready biodegradable0.9971
Acute Oral ToxicityII0.7352
Carcinogenicity (Three-class)Non-required0.7330

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6960LogS
Caco-2 Permeability1.2602LogPapp, cm/s
Rat Acute Toxicity3.1242LD50, mol/kg
Fish Toxicity1.3380pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7999pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link