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Methylcyclopentadecenone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methylcyclopentadecenone
IUPAC Name: 2-methylcyclopentadec-2-en-1-one
Molecular Formula: C16H28O
SMILES: CC1=CCCCCCCCCCCCCC1=O
Inchi: 1S/C16H28O/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(15)17/h13H,2-12,14H2,1H3
Inchi Key: ZLICVGXIPCPPMS-UHFFFAOYSA-N
Cas No: 82356-51-2

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 57353762
Zinc: ZINC98090295
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 236.39
Mass (g/mol) 236.214
Molar Refractivity 76.64
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 346.00 to 347.00
Vapor Pressure (mmHg@25.00 °C) 0.1
Vapor Density (Air =1) 1
Fraction Csp3 0.81
LogP 5.197
iLOGP 3.16
XLOGP3 6.14
WLOGP 5.20
MLOGP 3.81
ESOL Log S -5.17
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.28
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.09
Silicos-IT Solubility (mg/ml) 0.02
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) -3.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.905
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.413
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