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cis-Cinnamaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-Cinnamaldehyde
IUPAC Name: (Z)-3-phenylprop-2-enal
Molecular Formula: C9H8O
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-DAXSKMNVSA-N
Cas No: 57194-69-1

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 6428995
Zinc: ZINC13523661
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 132.058
Molar Refractivity 41.54
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) -7.5
Boiling Point (°C@760.00mm Hg) 245.00 to 246.00
Vapor Pressure (mmHg@25.00 °C) 0.027
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.899
iLOGP 1.65
XLOGP3 1.90
WLOGP 1.79
MLOGP 2.01
ESOL Log S -2.17
ESOL Solubility (mg/ml) 0.897
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.88
Ali Solubility (mg/ml) 1.74
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.40
Silicos-IT Solubility (mg/ml) 0.53
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) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.685
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.485
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