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Musk xylene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Musk xylene
IUPAC Name: 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
Molecular Formula: C12H15N3O6
SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]
Inchi: 1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3
Inchi Key: XMWRWTSZNLOZFN-UHFFFAOYSA-N
Cas No: 81-15-2

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 62329
Zinc: ZINC40454343
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 297.26
Mass (g/mol) 297.096
Molar Refractivity 82.11
Net Charge
HBD
HBA 6
Rt Bonds 4
Rings 1
TPSA 137.46
Hetero Atoms 9
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C) 110
Boiling Point (°C@760.00mm Hg) 392.31 
Vapor Pressure (mmHg@25.00 °C) 0.000005
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 3.326
iLOGP 1.79
XLOGP3 4.74
WLOGP 3.33
MLOGP 0.80
ESOL Log S -4.62
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.36
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -2.51
Silicos-IT Solubility (mg/ml) 0.91
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -4.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.031
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.884
Carcinogenicity (Binary) 1
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