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Cinnamaldehyde

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: 50-750 ppb
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Cinnamaldehyde
IUPAC Name: (E)-3-phenylprop-2-enal
Molecular Formula: C8H10O
SMILES: C1=CC=C(C=C1)C=CC=O
Inchi: 1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Inchi Key: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Cas No: 14371-10-9

Functional Group

Aldehydes
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 637511
Zinc: ZINC13523661
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.16
Mass (g/mol) 132.058
Molar Refractivity 37.38
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -7.5
Boiling Point (°C@760.00mm Hg) 248.00 
Vapor Pressure (mmHg@25.00 °C) 0.027
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.899
iLOGP 1.69
XLOGP3 1.42
WLOGP 1.42
MLOGP 1.87
ESOL Log S -1.92
ESOL Solubility (mg/ml) 1.47
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.45
Ali Solubility (mg/ml) 4.34
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.21
Silicos-IT Solubility (mg/ml) 0.75
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.62
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.464
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