Temazepam (Predicted)

Basic Info

FADB-China IDP2669
Molecular NameTemazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7534
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8702
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCN1C(=O)C(O)N=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+0.9745
Human Intestinal AbsorptionHIA+0.9913
Caco-2 PermeabilityCaco2+0.7979
P-glycoprotein SubstrateNon-substrate0.5500
P-glycoprotein InhibitorNon-inhibitor0.7388
Inhibitor0.5460
Renal Organic Cation TransporterNon-inhibitor0.7776
Distribution
Subcellular localizationMitochondria0.6217
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6281
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6962
CYP450 1A2 InhibitorInhibitor0.5916
CYP450 2C9 InhibitorNon-inhibitor0.5454
CYP450 2D6 InhibitorNon-inhibitor0.8910
CYP450 2C19 InhibitorNon-inhibitor0.5615
CYP450 3A4 InhibitorNon-inhibitor0.6014
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6494
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9987
Non-inhibitor0.8308
AMES ToxicityNon AMES toxic0.7974
CarcinogensNon-carcinogens0.8093
Fish ToxicityHigh FHMT0.8511
Tetrahymena Pyriformis ToxicityHigh TPT0.9339
Honey Bee ToxicityLow HBT0.8819
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8144
Carcinogenicity (Three-class)Non-required0.6480

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9287LogS
Caco-2 Permeability1.7368LogPapp, cm/s
Rat Acute Toxicity2.0888LD50, mol/kg
Fish Toxicity1.3830pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7141pIGC50, ug/L

References

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