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Cinnamyl alcohol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: Cinnamyl alcohol
IUPAC Name: (E)-3-phenylprop-2-en-1-ol
Molecular Formula: C11H12O2
SMILES: C1=CC=C(C=C1)C=CCO
Inchi: 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
Inchi Key: OOCCDEMITAIZTP-QPJJXVBHSA-N
Cas No: 104-54-1

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 5315892
Zinc: ZINC1529427
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 176.21
Mass (g/mol) 134.073
Molar Refractivity 52.24
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 30.00 to 34.00
Boiling Point (°C@760.00mm Hg) 250.00 to 258.00
Vapor Pressure (mmHg@25.00 °C) 0.012
Vapor Density (Air =1) 4.6
Fraction Csp3 0.18
LogP 1.692
iLOGP 2.17
XLOGP3 2.25
WLOGP 2.15
MLOGP 2.49
ESOL Log S -2.43
ESOL Solubility (mg/ml) 0.658
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.44
Ali Solubility (mg/ml) 0.64
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.96
Silicos-IT Solubility (mg/ml) 0.19
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) -5.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.652
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.452
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