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5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-
IUPAC Name: 6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Molecular Formula: C18H30O
SMILES: CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C
Inchi: 1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3
Inchi Key: LTUMRKDLVGQMJU-UHFFFAOYSA-N
Cas No: 762-29-8

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 61206
Zinc: ZINC12358879 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 262.43
Mass (g/mol) 262.23
Molar Refractivity 87.42
Net Charge
HBD
HBA 1
Rt Bonds 9
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 302.00 
Vapor Pressure (mmHg@25.00 °C) 0.000009
Vapor Density (Air =1)
Fraction Csp3 0.61
LogP 5.775
iLOGP 3.67
XLOGP3 5.56
WLOGP 5.77
MLOGP 4.50
ESOL Log S -4.38
ESOL Solubility (mg/ml) 0.011
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.68
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.47
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.461
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.945
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0