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Diazepam

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Diazepam
IUPAC Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Molecular Formula: C16H13ClN2O
SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
Inchi: 1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
Inchi Key: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Cas No: 439-14-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 3016
Zinc: ZINC6427
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 284.74
Mass (g/mol) 284.072
Molar Refractivity 87.95
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 3
TPSA 32.67
Hetero Atoms 4
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 132
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 3.154
iLOGP 2.68
XLOGP3 2.99
WLOGP 2.39
MLOGP 2.67
ESOL Log S -3.87
ESOL Solubility (mg/ml) 0.039
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.34
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -6.00
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.87
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.868
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 1
OCT1 inhibitor 0
OCT2 inhibitor 1