Fludiazepam (Predicted)

Basic Info

FADB-China IDP2667
Molecular NameFludiazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7755
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8791
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)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+0.9946
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8567
P-glycoprotein SubstrateSubstrate0.6618
P-glycoprotein InhibitorInhibitor0.5293
Non-inhibitor0.8532
Renal Organic Cation TransporterInhibitor0.5920
Distribution
Subcellular localizationMitochondria0.4667
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6724
CYP450 2D6 SubstrateNon-substrate0.9087
CYP450 3A4 SubstrateSubstrate0.8081
CYP450 1A2 InhibitorInhibitor0.7925
CYP450 2C9 InhibitorNon-inhibitor0.5446
CYP450 2D6 InhibitorNon-inhibitor0.8884
CYP450 2C19 InhibitorInhibitor0.5598
CYP450 3A4 InhibitorInhibitor0.5153
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5827
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9953
Non-inhibitor0.8236
AMES ToxicityNon AMES toxic0.8792
CarcinogensNon-carcinogens0.8170
Fish ToxicityHigh FHMT0.7939
Tetrahymena Pyriformis ToxicityHigh TPT0.9216
Honey Bee ToxicityLow HBT0.8897
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8089
Carcinogenicity (Three-class)Non-required0.7272

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7906LogS
Caco-2 Permeability1.7689LogPapp, cm/s
Rat Acute Toxicity2.2719LD50, mol/kg
Fish Toxicity1.3902pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7638pIGC50, ug/L

References

TitleData Sources
Source DrugBank, T3DB
PubChem LinkURL Link