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Butabarbital

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Butabarbital
IUPAC Name: 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione
Molecular Formula: C10H16N2O3
SMILES: CCC(C)C1(C(=O)NC(=O)NC1=O)CC
Inchi: 1S/C10H16N2O3/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)
Inchi Key: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Cas No: 125-40-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 2479
Zinc: ZINC968345
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.25
Mass (g/mol) 212.116
Molar Refractivity 62.23
Net Charge
HBD 2
HBA 3
Rt Bonds 3
Rings 1
TPSA 75.27
Hetero Atoms 5
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 166.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 0.795
iLOGP 1.39
XLOGP3 1.65
WLOGP 0.03
MLOGP 0.64
ESOL Log S -2.00
ESOL Solubility (mg/ml) 2.14
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Very soluble
Ali Log S -2.84
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.77
Silicos-IT Solubility (mg/ml) 0.36
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) -6.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.642
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.346
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