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Cinnamyl formate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
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.

General Information

Common Name: Cinnamyl formate
IUPAC Name: [(E)-3-phenylprop-2-enyl] formate
Molecular Formula: C12H14O
SMILES: C1=CC=C(C=C1)C=CCOC=O
Inchi: 1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+
Inchi Key: LBHJXKYRYCUGPD-QPJJXVBHSA-N
Cas No: 104-65-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5354883
Zinc: ZINC1583796
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.24
Mass (g/mol) 162.068
Molar Refractivity 56.12
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 250.00 to 254.00
Vapor Pressure (mmHg@25.00 °C) 0.02
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.873
iLOGP 2.33
XLOGP3 2.94
WLOGP 2.91
MLOGP 2.89
ESOL Log S -2.92
ESOL Solubility (mg/ml) 0.211
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.96
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.25
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) -5.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.658
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.552
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