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Musk ketone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Musk ketone
IUPAC Name: 2.1.1IUPAC Name
Molecular Formula: C13H16N2O5
SMILES: C1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
Inchi: 1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
Inchi Key: WXCMHFPAUCOJIG-UHFFFAOYSA-N
Cas No: 81-14-1

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 6669
Zinc: ZINC1294932
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 280.28
Mass (g/mol) 294.122
Molar Refractivity 78.52
Net Charge
HBD
HBA 5
Rt Bonds 4
Rings 1
TPSA 108.71
Hetero Atoms 7
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 135.00 to 139.00
Boiling Point (°C@760.00mm Hg) 395.00 
Vapor Pressure (mmHg@25.00 °C) 0.000012
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 3.62
iLOGP 1.87
XLOGP3 3.30
WLOGP 3.31
MLOGP 1.08
ESOL Log S -3.61
ESOL Solubility (mg/ml) 0.068
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.26
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.09
Silicos-IT Solubility (mg/ml) 0.23
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.968
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.871
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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