Chlorodiazepam; 7-Chloro-5-(4-chlorophenyl)-1,3-dihydro1-methyl-2H-1,4-benzo-diazepin-2-one (Predicted)

Basic Info

FADB-China IDP2673
Molecular NameChlorodiazepam; 7-Chloro-5-(4-chlorophenyl)-1,3-dihydro1-methyl-2H-1,4-benzo-diazepin-2-one
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8082
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9823
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
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+0.9934
Human Intestinal AbsorptionHIA+0.9948
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.6610
P-glycoprotein InhibitorNon-inhibitor0.5557
Non-inhibitor0.8383
Renal Organic Cation TransporterInhibitor0.6152
Distribution
Subcellular localizationMitochondria0.5050
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6699
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.8177
CYP450 1A2 InhibitorInhibitor0.8175
CYP450 2C9 InhibitorNon-inhibitor0.5562
CYP450 2D6 InhibitorNon-inhibitor0.8580
CYP450 2C19 InhibitorInhibitor0.5221
CYP450 3A4 InhibitorInhibitor0.6423
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5693
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9948
Non-inhibitor0.8734
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.8312
Fish ToxicityHigh FHMT0.8161
Tetrahymena Pyriformis ToxicityHigh TPT0.9202
Honey Bee ToxicityLow HBT0.8885
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.6937
Carcinogenicity (Three-class)Non-required0.7316

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8124LogS
Caco-2 Permeability1.8610LogPapp, cm/s
Rat Acute Toxicity2.5946LD50, mol/kg
Fish Toxicity1.3807pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8343pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link