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Secobarbital sodium

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Secobarbital sodium
IUPAC Name: sodium;5-pentan-2-yl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione
Molecular Formula: C12H18N2O3
SMILES: CCCC(C)C1(C(=O)NC(=O)[N-]C1=O)CC=C.[Na+]
Inchi: 1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1
Inchi Key: AXXJTNXVUHVOJW-UHFFFAOYSA-M
Cas No: 309-43-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 14148199
Zinc: ZINC3874950
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 260.26
Mass (g/mol) 260.114
Molar Refractivity 70.41
Net Charge
HBD 1
HBA 4
Rt Bonds 5
Rings 1
TPSA 63.24
Hetero Atoms 5
Heavy Atoms 18
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 0.58
LogP 1.351
iLOGP -9.14
XLOGP3 1.97
WLOGP 1.37
MLOGP 1.53
ESOL Log S -2.36
ESOL Solubility (mg/ml) 1.12
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.92
Ali Solubility (mg/ml) 0.31
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.24
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 1
PgP Substrate 1
Log Kp (cm/s) -6.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.367
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.009
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