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CID 11855994

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: CID 11855994
IUPAC Name: (5Z)-3-methylcyclotetradec-5-en-1-one
Molecular Formula: C10H16O
SMILES: CC1CC=CCCCCCCCCC(=O)C1
Inchi: 1S/C15H26O/c1-14-11-9-7-5-3-2-4-6-8-10-12-15(16)13-14/h7,9,14H,2-6,8,10-13H2,1H3/b9-7-
Inchi Key: ZFGBKXBPHOUSJX-CLFYSBASSA-N
Cas No: 259854-71-2

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11855994
Zinc: ZINC36487393
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 222.198
Molar Refractivity 44.70
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.53
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 329.18 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.662
iLOGP 2.47
XLOGP3 2.06
WLOGP 2.21
MLOGP 2.45
ESOL Log S -2.08
ESOL Solubility (mg/ml) 1.26
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -1.95
Ali Solubility (mg/ml) 1.7
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.10
Silicos-IT Solubility (mg/ml) 1.2
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.752
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.038
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