Halazepam (Predicted)

Basic Info

FADB-China IDP2668
Molecular NameHalazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7742
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8851
Similarity (based on MCS)0.8333
2D StructureNo image
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
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+0.9966
Human Intestinal AbsorptionHIA+0.9952
Caco-2 PermeabilityCaco2+0.6558
P-glycoprotein SubstrateSubstrate0.6489
P-glycoprotein InhibitorInhibitor0.7390
Inhibitor0.6548
Renal Organic Cation TransporterInhibitor0.5819
Distribution
Subcellular localizationMitochondria0.7119
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7819
CYP450 2D6 SubstrateNon-substrate0.8422
CYP450 3A4 SubstrateSubstrate0.7404
CYP450 1A2 InhibitorInhibitor0.7760
CYP450 2C9 InhibitorInhibitor0.5458
CYP450 2D6 InhibitorNon-inhibitor0.8090
CYP450 2C19 InhibitorInhibitor0.7949
CYP450 3A4 InhibitorInhibitor0.5085
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7781
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9836
Inhibitor0.5729
AMES ToxicityNon AMES toxic0.8369
CarcinogensNon-carcinogens0.7657
Fish ToxicityHigh FHMT0.9348
Tetrahymena Pyriformis ToxicityHigh TPT0.9846
Honey Bee ToxicityLow HBT0.8592
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIV0.5780
Carcinogenicity (Three-class)Non-required0.6992

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5155LogS
Caco-2 Permeability1.3754LogPapp, cm/s
Rat Acute Toxicity1.7143LD50, mol/kg
Fish Toxicity1.3471pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9956pIGC50, ug/L

References

TitleData Sources
Source DrugBank, , T3DB
PubChem LinkURL Link