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Pentobarbital sodium

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 sodium
IUPAC Name: sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
Molecular Formula: C11H17N2NaO3
SMILES: CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
Inchi: 1S/C11H18N2O3.Na/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);/q;+1/p-1
Inchi Key: QGMRQYFBGABWDR-UHFFFAOYSA-M
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: 23676152
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 248.25
Mass (g/mol) 248.114
Molar Refractivity 66.37
Net Charge
HBD 1
HBA 4
Rt Bonds 4
Rings
TPSA 81.59
Hetero Atoms
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP
iLOGP -10.67
XLOGP3 2.33
WLOGP 0.50
MLOGP 0.53
ESOL Log S -2.58
ESOL Solubility (mg/ml) 0.648
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.68
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.70
Silicos-IT Solubility (mg/ml) 0.5
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.333
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.92
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