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p-Cresyl isovalerate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: p-Cresyl isovalerate
IUPAC Name: (4-methylphenyl) 3-methylbutanoate
Molecular Formula: C12H16O2
SMILES: CC1=CC=C(C=C1)OC(=O)CC(C)C
Inchi: 1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
Inchi Key: MVDPTWHTUYDLTL-UHFFFAOYSA-N
Cas No: 55066-56-3

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 62092
Zinc: ZINC1664926
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.25
Mass (g/mol) 192.115
Molar Refractivity 57.33
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 125.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 2.947
iLOGP 2.70
XLOGP3 3.54
WLOGP 2.95
MLOGP 3.13
ESOL Log S -3.32
ESOL Solubility (mg/ml) 0.093
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.78
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.70
Silicos-IT Solubility (mg/ml) 0.04
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) -4.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.052
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.814
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