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Dimethyl adipate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Dimethyl adipate
IUPAC Name: dimethyl hexanedioate
Molecular Formula: C8H14O4
SMILES: COC(=O)CCCCC(=O)OC
Inchi: 1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
Inchi Key: UDSFAEKRVUSQDD-UHFFFAOYSA-N
Cas No: 627-93-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 12329
Zinc: ZINC1712794
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.19
Mass (g/mol) 174.089
Molar Refractivity 43.14
Net Charge
HBD
HBA 4
Rt Bonds 7
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 9.00 to 11.00
Boiling Point (°C@760.00mm Hg) 115.00 @ 13.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.073
Vapor Density (Air =1) 6.1
Fraction Csp3 0.75
LogP 0.893
iLOGP 2.41
XLOGP3 1.03
WLOGP 0.89
MLOGP 0.93
ESOL Log S -1.11
ESOL Solubility (mg/ml) 13.6
ESOL Solubility (mol/l) 0.078
ESOL Class: esol_class Very soluble
Ali Log S -1.72
Ali Solubility (mg/ml) 3.28
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.65
Silicos-IT Solubility (mg/ml) 3.92
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.285
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.776
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