Medazepam (Predicted)

Basic Info

FADB-China IDP2672
Molecular NameMedazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7465
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8689
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCN1CCN=C(c2ccccc2)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+0.9744
Human Intestinal AbsorptionHIA+0.9930
Caco-2 PermeabilityCaco2+0.7746
P-glycoprotein SubstrateSubstrate0.8179
P-glycoprotein InhibitorInhibitor0.8117
Inhibitor0.5974
Renal Organic Cation TransporterInhibitor0.8458
Distribution
Subcellular localizationLysosome0.5191
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7426
CYP450 2D6 SubstrateNon-substrate0.9117
CYP450 3A4 SubstrateSubstrate0.6451
CYP450 1A2 InhibitorInhibitor0.7168
CYP450 2C9 InhibitorNon-inhibitor0.7691
CYP450 2D6 InhibitorInhibitor0.7938
CYP450 2C19 InhibitorNon-inhibitor0.8336
CYP450 3A4 InhibitorNon-inhibitor0.6613
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5250
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9516
Non-inhibitor0.5121
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8739
Fish ToxicityHigh FHMT0.9598
Tetrahymena Pyriformis ToxicityHigh TPT0.9585
Honey Bee ToxicityLow HBT0.8687
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8018
Carcinogenicity (Three-class)Non-required0.7371

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8977LogS
Caco-2 Permeability1.5085LogPapp, cm/s
Rat Acute Toxicity2.5088LD50, mol/kg
Fish Toxicity1.3788pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1268pIGC50, ug/L

References

TitleData Sources
Source T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link