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Phenobarbital

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phenobarbital
IUPAC Name: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Molecular Formula: C12H12N2O3
SMILES: CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
Inchi: 1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
Inchi Key: DDBREPKUVSBGFI-UHFFFAOYSA-N
Cas No: 50-06-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 4763
Zinc: ZINC95588079
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 232.24
Mass (g/mol) 232.085
Molar Refractivity 67.63
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings 2
TPSA 75.27
Hetero Atoms 5
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 174
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.7
iLOGP 1.06
XLOGP3 1.47
WLOGP -0.06
MLOGP 0.96
ESOL Log S -2.34
ESOL Solubility (mg/ml) 1.07
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.51
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.06
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.671
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.705
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0