Moperone (Predicted)

Basic Info

FADB-China IDP0090
Molecular NameMoperone
Basis for prediction Haloperidol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9170
Similarity (based on MCS)0.9259
2D StructureNo image
SMILESCc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)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+0.9382
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.6356
P-glycoprotein SubstrateSubstrate0.7575
P-glycoprotein InhibitorInhibitor0.8588
Inhibitor0.7032
Renal Organic Cation TransporterInhibitor0.5734
Distribution
Subcellular localizationMitochondria0.9091
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8162
CYP450 2D6 SubstrateSubstrate0.8775
CYP450 3A4 SubstrateSubstrate0.5850
CYP450 1A2 InhibitorNon-inhibitor0.9060
CYP450 2C9 InhibitorNon-inhibitor0.9024
CYP450 2D6 InhibitorInhibitor0.9008
CYP450 2C19 InhibitorNon-inhibitor0.9098
CYP450 3A4 InhibitorInhibitor0.5282
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8567
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5766
Inhibitor0.7877
AMES ToxicityNon AMES toxic0.9154
CarcinogensNon-carcinogens0.8879
Fish ToxicityHigh FHMT0.7820
Tetrahymena Pyriformis ToxicityHigh TPT0.9714
Honey Bee ToxicityLow HBT0.7861
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.7334
Carcinogenicity (Three-class)Non-required0.5525

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7649LogS
Caco-2 Permeability1.1739LogPapp, cm/s
Rat Acute Toxicity3.3800LD50, mol/kg
Fish Toxicity1.6599pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1942pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link