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3-Phenylbutanal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

14983052

Malnic B, Godfrey PA, Buck LB. The human olfactory receptor gene family. Proc Natl Acad Sci U S A. 2004 Feb 24;101(8):2584-9. doi: 10.1073/pnas.0307882100. Erratum in: Proc Natl Acad Sci U S A. 2004 May 4;101(18):7205.

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-Phenylbutanal
IUPAC Name: 3-phenylbutanal
Molecular Formula: C10H12O
SMILES: CC(CC=O)C1=CC=CC=C1
Inchi: 1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
Inchi Key: MYHGOWDLVRDUFA-UHFFFAOYSA-N
Cas No: 16251-77-7

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 85979
Zinc: ZINC2167040
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.20
Mass (g/mol) 148.089
Molar Refractivity 46.03
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 70.00 @ 1.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.206
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.379
iLOGP 1.87
XLOGP3 1.94
WLOGP 2.38
MLOGP 2.40
ESOL Log S -2.19
ESOL Solubility (mg/ml) 0.964
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.92
Ali Solubility (mg/ml) 1.77
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.1
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) -5.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.735
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.848
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