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Diethyl sebacate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Diethyl sebacate
IUPAC Name: diethyl decanedioate
Molecular Formula: C14H26O4
SMILES: CCOC(=O)CCCCCCCCC(=O)OCC
Inchi: 1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
Inchi Key: ONKUXPIBXRRIDU-UHFFFAOYSA-N
Cas No: 110-40-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8049
Zinc: ZINC3875772
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 258.35
Mass (g/mol) 258.183
Molar Refractivity 71.98
Net Charge
HBD
HBA 4
Rt Bonds 13
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C) 1.00 to 4.00  
Boiling Point (°C@760.00mm Hg) 302.00 to 305.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 3.233
iLOGP 3.48
XLOGP3 3.55
WLOGP 3.23
MLOGP 2.66
ESOL Log S -2.82
ESOL Solubility (mg/ml) 0.391
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -4.34
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.08
Silicos-IT Solubility (mg/ml) 0.02
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) -5.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.647
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.471
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