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Butyric anhydride

Odors

Receptor Interaction

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

General Information

Common Name: Butyric anhydride
IUPAC Name: butanoyl butanoate
Molecular Formula: C8H14O3
SMILES: CCCC(=O)OC(=O)CCC
Inchi: 1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
Inchi Key: YHASWHZGWUONAO-UHFFFAOYSA-N
Cas No: 106-31-0

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7798
Zinc: ZINC8585875
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.19
Mass (g/mol) 158.094
Molar Refractivity 42.05
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -75
Boiling Point (°C@760.00mm Hg) 195.00 to 196.00
Vapor Pressure (mmHg@25.00 °C) 0.283
Vapor Density (Air =1) 5.45
Fraction Csp3 0.75
LogP 1.656
iLOGP 1.97
XLOGP3 1.55
WLOGP 1.66
MLOGP 1.78
ESOL Log S -1.40
ESOL Solubility (mg/ml) 6.28
ESOL Solubility (mol/l) 0.04
ESOL Class: esol_class Very soluble
Ali Log S -2.07
Ali Solubility (mg/ml) 1.35
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.90
Silicos-IT Solubility (mg/ml) 2
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.28
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.861
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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