Prazepam (Predicted)

Basic Info

FADB-China IDP2670
Molecular NamePrazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7742
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8673
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
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+0.9934
Human Intestinal AbsorptionHIA+0.9821
Caco-2 PermeabilityCaco2+0.6922
P-glycoprotein SubstrateSubstrate0.6631
P-glycoprotein InhibitorInhibitor0.7452
Inhibitor0.6438
Renal Organic Cation TransporterInhibitor0.6625
Distribution
Subcellular localizationMitochondria0.6829
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7317
CYP450 2D6 SubstrateNon-substrate0.8332
CYP450 3A4 SubstrateSubstrate0.7471
CYP450 1A2 InhibitorInhibitor0.8610
CYP450 2C9 InhibitorInhibitor0.5153
CYP450 2D6 InhibitorNon-inhibitor0.7477
CYP450 2C19 InhibitorInhibitor0.7793
CYP450 3A4 InhibitorInhibitor0.6455
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7974
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9819
Non-inhibitor0.5471
AMES ToxicityNon AMES toxic0.8623
CarcinogensNon-carcinogens0.8138
Fish ToxicityHigh FHMT0.8950
Tetrahymena Pyriformis ToxicityHigh TPT0.9511
Honey Bee ToxicityLow HBT0.8865
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7908
Carcinogenicity (Three-class)Non-required0.7033

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2129LogS
Caco-2 Permeability1.5116LogPapp, cm/s
Rat Acute Toxicity1.8779LD50, mol/kg
Fish Toxicity1.3185pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9826pIGC50, ug/L

References

TitleData Sources
Source DrugBank, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3
PubChem LinkURL Link