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Ethyl pentadecanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl pentadecanoate
IUPAC Name: ethyl pentadecanoate
Molecular Formula: C17H34O2
SMILES: CCCCCCCCCCCCCCC(=O)OCC
Inchi: 1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3
Inchi Key: PTEYJUIKYIKULL-UHFFFAOYSA-N
Cas No: 41114-00-5

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: 38762
Zinc: ZINC70454448
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.45
Mass (g/mol) 270.256
Molar Refractivity 85.12
Net Charge
HBD
HBA 2
Rt Bonds 15
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 12.00 to 14.00
Boiling Point (°C@760.00mm Hg) 312.00 to 314.00
Vapor Pressure (mmHg@25.00 °C) 0.00047
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 5.641
iLOGP 4.67
XLOGP3 7.33
WLOGP 5.64
MLOGP 4.44
ESOL Log S -5.14
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.71
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.01
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) -2.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.826
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.454
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