Flurazepam, 2 Hydroxy Ethyl (Predicted)

Basic Info

FADB-China IDP2683
Molecular NameFlurazepam, 2 Hydroxy Ethyl
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5974
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8198
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESO=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO
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+0.9860
Human Intestinal AbsorptionHIA+0.9947
Caco-2 PermeabilityCaco2+0.5265
P-glycoprotein SubstrateSubstrate0.6408
P-glycoprotein InhibitorInhibitor0.8067
Inhibitor0.8193
Renal Organic Cation TransporterInhibitor0.5395
Distribution
Subcellular localizationMitochondria0.7277
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7405
CYP450 2D6 SubstrateNon-substrate0.7674
CYP450 3A4 SubstrateSubstrate0.6176
CYP450 1A2 InhibitorInhibitor0.7515
CYP450 2C9 InhibitorNon-inhibitor0.6110
CYP450 2D6 InhibitorNon-inhibitor0.7407
CYP450 2C19 InhibitorNon-inhibitor0.5131
CYP450 3A4 InhibitorInhibitor0.5249
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5272
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9737
Inhibitor0.6931
AMES ToxicityNon AMES toxic0.7907
CarcinogensNon-carcinogens0.7639
Fish ToxicityHigh FHMT0.9045
Tetrahymena Pyriformis ToxicityHigh TPT0.9638
Honey Bee ToxicityLow HBT0.8890
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6504
Carcinogenicity (Three-class)Non-required0.6952

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0298LogS
Caco-2 Permeability1.1198LogPapp, cm/s
Rat Acute Toxicity1.9834LD50, mol/kg
Fish Toxicity1.3042pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6618pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link