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Isobutyl myristate

Odors

Receptor Interaction

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

General Information

Common Name: Isobutyl myristate
IUPAC Name: 2-methylpropyl tetradecanoate
Molecular Formula: C18H36O2
SMILES: CCCCCCCCCCCCCC(=O)OCC(C)C
Inchi: 1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(19)20-16-17(2)3/h17H,4-16H2,1-3H3
Inchi Key: SKVCWXRLKHBEKW-UHFFFAOYSA-N
Cas No: 25263-97-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 91361
Zinc: ZINC43524012
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 284.48
Mass (g/mol) 284.272
Molar Refractivity 89.92
Net Charge
HBD
HBA 2
Rt Bonds 15
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C) 45.00 to 48.00
Boiling Point (°C@760.00mm Hg) 328.00 to 330.00
Vapor Pressure (mmHg@25.00 °C) 0.00021
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 5.887
iLOGP 4.70
XLOGP3 7.76
WLOGP 5.89
MLOGP 4.67
ESOL Log S -5.50
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.16
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.04
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 0
PgP Substrate 0
Log Kp (cm/s) -2.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.104
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.432
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