Delorazepam (Predicted)

Basic Info

FADB-China IDP2675
Molecular NameDelorazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5241
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7939
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESO=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
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+0.9928
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8835
P-glycoprotein SubstrateSubstrate0.5944
P-glycoprotein InhibitorNon-inhibitor0.7784
Non-inhibitor0.9457
Renal Organic Cation TransporterNon-inhibitor0.5927
Distribution
Subcellular localizationMitochondria0.5807
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7891
CYP450 2D6 SubstrateNon-substrate0.9139
CYP450 3A4 SubstrateSubstrate0.7492
CYP450 1A2 InhibitorInhibitor0.9347
CYP450 2C9 InhibitorInhibitor0.5000
CYP450 2D6 InhibitorNon-inhibitor0.7822
CYP450 2C19 InhibitorInhibitor0.7114
CYP450 3A4 InhibitorNon-inhibitor0.7519
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6921
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9954
Non-inhibitor0.8771
AMES ToxicityNon AMES toxic0.9163
CarcinogensNon-carcinogens0.7766
Fish ToxicityHigh FHMT0.7660
Tetrahymena Pyriformis ToxicityHigh TPT0.9680
Honey Bee ToxicityLow HBT0.8651
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7857
Carcinogenicity (Three-class)Non-required0.7598

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8477LogS
Caco-2 Permeability1.9053LogPapp, cm/s
Rat Acute Toxicity2.1516LD50, mol/kg
Fish Toxicity1.4329pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0562pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link