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Musk tibetene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Musk tibetene
IUPAC Name: 1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene
Molecular Formula: C13H18N2O4
SMILES: CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
Inchi: 1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
Inchi Key: MINYPECWDZURGR-UHFFFAOYSA-N
Cas No: 145-39-1

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 67350
Zinc: ZINC1718853
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 266.29
Mass (g/mol) 266.127
Molar Refractivity 78.25
Net Charge
HBD
HBA 4
Rt Bonds 3
Rings 1
TPSA 91.64
Hetero Atoms 6
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C) 135.5
Boiling Point (°C@760.00mm Hg) 391.01 
Vapor Pressure (mmHg@25.00 °C) 0.000005
Vapor Density (Air =1)
Fraction Csp3 0.54
LogP 3.726
iLOGP 2.32
XLOGP3 4.35
WLOGP 3.73
MLOGP 1.97
ESOL Log S -4.27
ESOL Solubility (mg/ml) 0.014
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.99
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.53
Silicos-IT Solubility (mg/ml) 0.08
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) -4.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.993
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.971
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