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Dibutyl sebacate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Dibutyl sebacate
IUPAC Name: dibutyl decanedioate
Molecular Formula: C18H34O4
SMILES: CCCCOC(=O)CCCCCCCCC(=O)OCCCC
Inchi: 1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
Inchi Key: PYGXAGIECVVIOZ-UHFFFAOYSA-N
Cas No: 109-43-3

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 1
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7986
Zinc: ZINC3875764
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 314.46
Mass (g/mol) 314.246
Molar Refractivity 91.21
Net Charge
HBD
HBA 4
Rt Bonds 17
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C) -10
Boiling Point (°C@760.00mm Hg) 345.00 to 349.00
Vapor Pressure (mmHg@25.00 °C) 0.000006
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 4.794
iLOGP 4.80
XLOGP3 5.24
WLOGP 4.79
MLOGP 3.65
ESOL Log S -3.97
ESOL Solubility (mg/ml) 0.034
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -6.09
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.68
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) -4.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.781
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.734
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0