Butaperazine (Predicted)

Basic Info

FADB-China IDP2104
Molecular NameButaperazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7150
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9395
Similarity (based on MCS)0.7097
2D StructureNo image
SMILESCCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)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+0.9890
Human Intestinal AbsorptionHIA+0.9934
Caco-2 PermeabilityCaco2+0.7329
P-glycoprotein SubstrateSubstrate0.8872
P-glycoprotein InhibitorInhibitor0.9060
Inhibitor0.5000
Renal Organic Cation TransporterInhibitor0.6701
Distribution
Subcellular localizationPlasma membrane0.4241
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8326
CYP450 2D6 SubstrateSubstrate0.6581
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorInhibitor0.7998
CYP450 2C9 InhibitorNon-inhibitor0.8897
CYP450 2D6 InhibitorInhibitor0.9111
CYP450 2C19 InhibitorNon-inhibitor0.7202
CYP450 3A4 InhibitorNon-inhibitor0.7461
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5400
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8688
Inhibitor0.7855
AMES ToxicityNon AMES toxic0.8588
CarcinogensNon-carcinogens0.9160
Fish ToxicityHigh FHMT0.8578
Tetrahymena Pyriformis ToxicityHigh TPT0.9189
Honey Bee ToxicityLow HBT0.7827
BiodegradationNot ready biodegradable0.9973
Acute Oral ToxicityIII0.7708
Carcinogenicity (Three-class)Non-required0.7563

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0590LogS
Caco-2 Permeability1.7054LogPapp, cm/s
Rat Acute Toxicity2.8504LD50, mol/kg
Fish Toxicity1.6784pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8472pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link