Bromperidol (Predicted)

Basic Info

FADB-China IDP0089
Molecular NameBromperidol
Basis for prediction Haloperidol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8717
Similarity (based on MCS)0.9259
2D StructureNo image
SMILESO=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)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+0.9484
Human Intestinal AbsorptionHIA+0.9967
Caco-2 PermeabilityCaco2+0.5948
P-glycoprotein SubstrateSubstrate0.6801
P-glycoprotein InhibitorInhibitor0.8656
Inhibitor0.8432
Renal Organic Cation TransporterInhibitor0.6165
Distribution
Subcellular localizationMitochondria0.9031
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8634
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.5304
CYP450 1A2 InhibitorNon-inhibitor0.6781
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorInhibitor0.6667
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8226
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6092
Inhibitor0.7645
AMES ToxicityNon AMES toxic0.8925
CarcinogensNon-carcinogens0.8987
Fish ToxicityHigh FHMT0.7956
Tetrahymena Pyriformis ToxicityHigh TPT0.9804
Honey Bee ToxicityLow HBT0.7564
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.7270
Carcinogenicity (Three-class)Non-required0.5044

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0093LogS
Caco-2 Permeability1.1615LogPapp, cm/s
Rat Acute Toxicity3.0991LD50, mol/kg
Fish Toxicity1.6305pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4868pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link