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Butabarbital sodium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Butabarbital sodium
IUPAC Name: sodium;5-butan-2-yl-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
Molecular Formula: C10H15N2NaO3
SMILES: CCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
Inchi: 1S/C10H16N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1
Inchi Key: QORQZMBCPRBCAB-UHFFFAOYSA-M
Cas No: 143-81-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 23690439
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 234.23
Mass (g/mol) 234.098
Molar Refractivity 61.57
Net Charge
HBD 1
HBA 4
Rt Bonds 3
Rings
TPSA 81.59
Hetero Atoms
Heavy Atoms 16
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 0.70
LogP
iLOGP -9.61
XLOGP3 1.79
WLOGP 0.11
MLOGP 0.24
ESOL Log S -2.22
ESOL Solubility (mg/ml) 1.41
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.12
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 1.2
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.46
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.188
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.872
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