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6,10-Dimethylundec-9-en-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 6,10-Dimethylundec-9-en-2-one
IUPAC Name: 6,10-dimethylundec-9-en-2-one
Molecular Formula: C13H24O
SMILES: CC(CCCC(=O)C)CCC=C(C)C
Inchi: 1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3
Inchi Key: LGVYUZVANMHKHV-UHFFFAOYSA-N
Cas No: 4433-36-7

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 102604
Zinc: ZINC2566914
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.33
Mass (g/mol) 196.183
Molar Refractivity 64.33
Net Charge
HBD
HBA 1
Rt Bonds 7
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 234.00 
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.77
LogP 4.128
iLOGP 3.30
XLOGP3 4.08
WLOGP 4.13
MLOGP 3.43
ESOL Log S -3.17
ESOL Solubility (mg/ml) 0.134
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.14
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.54
Silicos-IT Solubility (mg/ml) 0.06
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) -4.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.81
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.725
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