7-Aminonitrazepam (Predicted)

Basic Info

FADB-China IDP2682
Molecular Name7-Aminonitrazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6056
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7174
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESNc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
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+0.9844
Human Intestinal AbsorptionHIA+0.9917
Caco-2 PermeabilityCaco2+0.6972
P-glycoprotein SubstrateSubstrate0.6480
P-glycoprotein InhibitorNon-inhibitor0.8743
Non-inhibitor0.9544
Renal Organic Cation TransporterNon-inhibitor0.7006
Distribution
Subcellular localizationNucleus0.4936
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8273
CYP450 2D6 SubstrateNon-substrate0.8172
CYP450 3A4 SubstrateSubstrate0.6148
CYP450 1A2 InhibitorInhibitor0.8967
CYP450 2C9 InhibitorNon-inhibitor0.7781
CYP450 2D6 InhibitorNon-inhibitor0.8199
CYP450 2C19 InhibitorNon-inhibitor0.5255
CYP450 3A4 InhibitorNon-inhibitor0.6976
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9986
Non-inhibitor0.7182
AMES ToxicityNon AMES toxic0.8105
CarcinogensNon-carcinogens0.7865
Fish ToxicityLow FHMT0.7400
Tetrahymena Pyriformis ToxicityLow TPT0.5564
Honey Bee ToxicityLow HBT0.8494
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7345
Carcinogenicity (Three-class)Non-required0.7004

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3115LogS
Caco-2 Permeability1.1601LogPapp, cm/s
Rat Acute Toxicity2.4974LD50, mol/kg
Fish Toxicity1.9788pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4423pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link