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2-Methylbutyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylbutyl salicylate
IUPAC Name: 2-methylbutyl 2-hydroxybenzoate
Molecular Formula: C12H16O3
SMILES: CCC(C)COC(=O)C1=CC=CC=C1O
Inchi: 1S/C12H16O3/c1-3-9(2)8-15-12(14)10-6-4-5-7-11(10)13/h4-7,9,13H,3,8H2,1-2H3
Inchi Key: LCMNCRZMVCRJNZ-UHFFFAOYSA-N
Cas No: 51115-63-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 162626
Zinc: ZINC5922172
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.25
Mass (g/mol) 208.11
Molar Refractivity 58.97
Net Charge
HBD 1
HBA 3
Rt Bonds 5
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 117
Boiling Point (°C@760.00mm Hg) 366.00 
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 2.595
iLOGP 2.13
XLOGP3 4.27
WLOGP 2.60
MLOGP 2.51
ESOL Log S -3.79
ESOL Solubility (mg/ml) 0.034
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.96
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.15
Silicos-IT Solubility (mg/ml) 0.15
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.951
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.297
Carcinogenicity (Binary) 0
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0