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6,10-Dimethylundecan-2-one

Odors

Receptor Interaction

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

General Information

Common Name: 6,10-Dimethylundecan-2-one
IUPAC Name: 6,10-dimethylundecan-2-one
Molecular Formula: C13H26O
SMILES: CC(C)CCCC(C)CCCC(=O)C
Inchi: 1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3
Inchi Key: RBGLEUBCAJNCTR-UHFFFAOYSA-N
Cas No: 1604-34-8

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: 95495
Zinc: ZINC1706898
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.34
Mass (g/mol) 198.198
Molar Refractivity 64.80
Net Charge
HBD
HBA 1
Rt Bonds 8
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 231.00 to 233.00
Vapor Pressure (mmHg@25.00 °C) 0.03
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 4.208
iLOGP 3.22
XLOGP3 4.53
WLOGP 4.21
MLOGP 3.54
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.08
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.61
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.91
Silicos-IT Solubility (mg/ml) 0.02
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) -4.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.73
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.913
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