Prochlorperazine dimaleate (Predicted)

Basic Info

FADB-China IDP1840
Molecular NameProchlorperazine dimaleate
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6103
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9155
Similarity (based on MCS)0.4419
2D StructureNo image
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
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-0.5893
Human Intestinal AbsorptionHIA+0.8669
Caco-2 PermeabilityCaco2+0.5399
P-glycoprotein SubstrateSubstrate0.9115
P-glycoprotein InhibitorNon-inhibitor0.6511
Non-inhibitor0.5883
Renal Organic Cation TransporterNon-inhibitor0.6240
Distribution
Subcellular localizationMitochondria0.4432
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7361
CYP450 2D6 SubstrateNon-substrate0.7425
CYP450 3A4 SubstrateNon-substrate0.6216
CYP450 1A2 InhibitorNon-inhibitor0.6006
CYP450 2C9 InhibitorNon-inhibitor0.8036
CYP450 2D6 InhibitorNon-inhibitor0.5920
CYP450 2C19 InhibitorNon-inhibitor0.5838
CYP450 3A4 InhibitorNon-inhibitor0.7759
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7106
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9292
Non-inhibitor0.6214
AMES ToxicityNon AMES toxic0.7026
CarcinogensNon-carcinogens0.9349
Fish ToxicityHigh FHMT0.9986
Tetrahymena Pyriformis ToxicityHigh TPT0.9920
Honey Bee ToxicityLow HBT0.8465
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6593
Carcinogenicity (Three-class)Non-required0.6081

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4543LogS
Caco-2 Permeability0.6635LogPapp, cm/s
Rat Acute Toxicity2.4904LD50, mol/kg
Fish Toxicity1.2655pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9121pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link