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Pentobarbital

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Pentobarbital
IUPAC Name: 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
Molecular Formula: C11H18N2O3
SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC
Inchi: 1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Inchi Key: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Cas No: 57-33-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 4737
Zinc: ZINC13545634
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.27
Mass (g/mol) 226.132
Molar Refractivity 67.04
Net Charge
HBD 2
HBA 3
Rt Bonds 4
Rings 1
TPSA 75.27
Hetero Atoms 5
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 129.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 1.185
iLOGP 1.56
XLOGP3 2.10
WLOGP 0.42
MLOGP 0.93
ESOL Log S -2.30
ESOL Solubility (mg/ml) 1.13
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.31
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.18
Silicos-IT Solubility (mg/ml) 0.15
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.763
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.199
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