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p-Tolyl laurate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: p-Tolyl laurate
IUPAC Name: (4-methylphenyl) dodecanoate
Molecular Formula: C19H30O2
SMILES: CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C
Inchi: 1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3
Inchi Key: GRSHNQARIXQRDQ-UHFFFAOYSA-N
Cas No: 10024-57-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 61434
Zinc: ZINC86051951
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 290.44
Mass (g/mol) 290.225
Molar Refractivity 90.98
Net Charge
HBD
HBA 2
Rt Bonds 12
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 376.00 to 377.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.63
LogP 5.821
iLOGP 4.16
XLOGP3 7.20
WLOGP 5.82
MLOGP 4.88
ESOL Log S -5.60
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.57
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.90
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -2.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.132
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) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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