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Cinnamonitrile

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: Cinnamonitrile
IUPAC Name: (E)-3-phenylprop-2-enenitrile
Molecular Formula: C15H20O
SMILES: C1=CC=C(C=C1)C=CC#N
Inchi: 1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
Inchi Key: ZWKNLRXFUTWSOY-QPJJXVBHSA-N
Cas No: 1885-38-7

Functional Group

Alkene
N-Compounds

Drug Likeness

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

Cross References

PubChem: 1550846
Zinc: ZINC1675000
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 216.32
Mass (g/mol) 129.058
Molar Refractivity 70.38
Net Charge
HBD
HBA 1
Rt Bonds 7
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 19.00 to 22.00
Boiling Point (°C@760.00mm Hg) 263.00 to 264.00
Vapor Pressure (mmHg@25.00 °C) 0.023
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.223
iLOGP 3.00
XLOGP3 4.78
WLOGP 4.13
MLOGP 3.68
ESOL Log S -4.01
ESOL Solubility (mg/ml) 0.021
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.87
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.85
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.705
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.25
Carcinogenicity (Binary) 1
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