7-Amino-flunitrazepam (Predicted)

Basic Info

FADB-China IDP2680
Molecular Name7-Amino-flunitrazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6395
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7540
Similarity (based on MCS)0.8636
2D StructureNo image
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(N)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+0.9891
Human Intestinal AbsorptionHIA+0.9938
Caco-2 PermeabilityCaco2+0.7473
P-glycoprotein SubstrateSubstrate0.6696
P-glycoprotein InhibitorNon-inhibitor0.6061
Non-inhibitor0.8763
Renal Organic Cation TransporterNon-inhibitor0.5210
Distribution
Subcellular localizationLysosome0.4490
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7674
CYP450 2D6 SubstrateNon-substrate0.8547
CYP450 3A4 SubstrateSubstrate0.7582
CYP450 1A2 InhibitorInhibitor0.7257
CYP450 2C9 InhibitorNon-inhibitor0.7363
CYP450 2D6 InhibitorNon-inhibitor0.9054
CYP450 2C19 InhibitorNon-inhibitor0.5867
CYP450 3A4 InhibitorInhibitor0.5000
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5704
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9975
Non-inhibitor0.6582
AMES ToxicityNon AMES toxic0.7438
CarcinogensNon-carcinogens0.8195
Fish ToxicityHigh FHMT0.7181
Tetrahymena Pyriformis ToxicityHigh TPT0.7696
Honey Bee ToxicityLow HBT0.9061
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7161
Carcinogenicity (Three-class)Non-required0.6856

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5773LogS
Caco-2 Permeability1.3240LogPapp, cm/s
Rat Acute Toxicity2.4072LD50, mol/kg
Fish Toxicity1.5305pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5148pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link