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Dodecyl isobutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Dodecyl isobutyrate
IUPAC Name: dodecyl 2-methylpropanoate
Molecular Formula: C16H32O2
SMILES: CCCCCCCCCCCCOC(=O)C(C)C
Inchi: 1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3
Inchi Key: LDPLLPONRGVDGK-UHFFFAOYSA-N
Cas No: 6624-71-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 243691
Zinc: ZINC86051998
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 256.42
Mass (g/mol) 256.24
Molar Refractivity 80.31
Net Charge
HBD
HBA 2
Rt Bonds 13
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 299.00 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 5.107
iLOGP 4.34
XLOGP3 6.62
WLOGP 5.11
MLOGP 4.19
ESOL Log S -4.74
ESOL Solubility (mg/ml) 0.005
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.97
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.24
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.062
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.61
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0