Norfludiazepam (Predicted)

Basic Info

FADB-China IDP2681
Molecular NameNorfludiazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5241
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7808
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESO=C1CN=C(c2ccccc2F)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+0.9945
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8511
P-glycoprotein SubstrateSubstrate0.5950
P-glycoprotein InhibitorNon-inhibitor0.6849
Non-inhibitor0.9465
Renal Organic Cation TransporterNon-inhibitor0.6135
Distribution
Subcellular localizationMitochondria0.5570
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7910
CYP450 2D6 SubstrateNon-substrate0.9071
CYP450 3A4 SubstrateSubstrate0.7421
CYP450 1A2 InhibitorInhibitor0.9132
CYP450 2C9 InhibitorInhibitor0.5000
CYP450 2D6 InhibitorNon-inhibitor0.8049
CYP450 2C19 InhibitorInhibitor0.7204
CYP450 3A4 InhibitorNon-inhibitor0.8467
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6918
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9958
Non-inhibitor0.8336
AMES ToxicityNon AMES toxic0.8830
CarcinogensNon-carcinogens0.7571
Fish ToxicityHigh FHMT0.7395
Tetrahymena Pyriformis ToxicityHigh TPT0.9677
Honey Bee ToxicityLow HBT0.8660
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7514
Carcinogenicity (Three-class)Non-required0.7508

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7125LogS
Caco-2 Permeability1.8235LogPapp, cm/s
Rat Acute Toxicity2.1146LD50, mol/kg
Fish Toxicity1.4484pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9758pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link