3-(4-Methoxyphenyl)-2-methylpropanal

Odors

Receptor Interaction

Odor Profile

Strength: medium
Evidences:

16539658

Jacquier V, Pick H, Vogel H. Characterization of an extended receptive ligand repertoire of the human olfactory receptor OR17-40 comprising structurally related compounds. J Neurochem. 2006 Apr;97(2):537-44. doi: 10.1111/j.1471-4159.2006.03771.x. 

General Information

Common Name: 3-(4-Methoxyphenyl)-2-methylpropanal
IUPAC Name: 3-(4-methoxyphenyl)-2-methylpropanal
Molecular Formula: C11H14O2
SMILES: CC(CC1=CC=C(C=C1)OC)C=O
Inchi: 1S/C11H14O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-6,8-9H,7H2,1-2H3
Inchi Key: VLFBSPUPYFTTNF-UHFFFAOYSA-N
Cas No: 5462-06--6

Functional Group

Aldehydes
Ethers

Drug Likeness

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

Cross References

PubChem: 64813
Zinc: ZINC1589929
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.23
Mass (g/mol) 178.099
Molar Refractivity 52.52
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 261.00 to 262.00
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 2.073
iLOGP 2.18
XLOGP3 2.16
WLOGP 2.07
MLOGP 2.03
ESOL Log S -2.38
ESOL Solubility (mg/ml) 0.737
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.34
Ali Solubility (mg/ml) 0.81
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.31
Silicos-IT Solubility (mg/ml) 0.09
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) -5.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.654
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.541
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