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Musk ambrette

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Musk ambrette
IUPAC Name: 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
Molecular Formula: C12H16N2O5
SMILES: CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
Inchi: 1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
Inchi Key: SUAUILGSCPYJCS-UHFFFAOYSA-N
Cas No: 83-66-9

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 6753
Zinc: ZINC1297642
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 268.27
Mass (g/mol) 268.106
Molar Refractivity 74.81
Net Charge
HBD
HBA 5
Rt Bonds 4
Rings 1
TPSA 100.87
Hetero Atoms 7
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C) 85
Boiling Point (°C@760.00mm Hg) 369.32
Vapor Pressure (mmHg@25.00 °C) 0.000025
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 3.118
iLOGP 1.81
XLOGP3 3.59
WLOGP 3.12
MLOGP 1.16
ESOL Log S -3.73
ESOL Solubility (mg/ml) 0.049
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.39
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.88
Silicos-IT Solubility (mg/ml) 0.35
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) -5.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.934
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.635
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0