Nordiazepam (Predicted)

Basic Info

FADB-China IDP2674
Molecular NameNordiazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7042
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8728
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESO=C1CN=C(c2ccccc2)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+0.9952
Human Intestinal AbsorptionHIA+0.9973
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.6077
P-glycoprotein InhibitorNon-inhibitor0.8447
Non-inhibitor0.9460
Renal Organic Cation TransporterNon-inhibitor0.5915
Distribution
Subcellular localizationMitochondria0.5452
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7898
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.7366
CYP450 1A2 InhibitorInhibitor0.9355
CYP450 2C9 InhibitorNon-inhibitor0.5688
CYP450 2D6 InhibitorNon-inhibitor0.7513
CYP450 2C19 InhibitorInhibitor0.6436
CYP450 3A4 InhibitorNon-inhibitor0.7515
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6580
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9966
Non-inhibitor0.8768
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7881
Fish ToxicityHigh FHMT0.6400
Tetrahymena Pyriformis ToxicityHigh TPT0.9740
Honey Bee ToxicityLow HBT0.8531
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8085
Carcinogenicity (Three-class)Non-required0.7582

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7508LogS
Caco-2 Permeability1.8571LogPapp, cm/s
Rat Acute Toxicity2.1886LD50, mol/kg
Fish Toxicity1.4992pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0975pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link