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Moskene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Moskene
IUPAC Name: 1,1,3,3,5-pentamethyl-4,6-dinitro-2H-indene
Molecular Formula: C14H18N2O4
SMILES: CC1=C(C=C2C(=C1[N+](=O)[O-])C(CC2(C)C)(C)C)[N+](=O)[O-]
Inchi: 1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3
Inchi Key: UHWURQRPEIFIAK-UHFFFAOYSA-N
Cas No: 116-66-5

Functional Group

Cyclic
Hydrocarbons
N-Compounds

Drug Likeness

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

Cross References

PubChem: 67005
Zinc: ZINC1689955
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 278.30
Mass (g/mol) 278.127
Molar Refractivity 80.67
Net Charge
HBD
HBA 4
Rt Bonds 2
Rings 2
TPSA 91.64
Hetero Atoms 6
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 132.5
Boiling Point (°C@760.00mm Hg) 350.00 to 353.00
Vapor Pressure (mmHg@25.00 °C) 0.000084
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 3.77
iLOGP 2.30
XLOGP3 4.53
WLOGP 3.77
MLOGP 1.84
ESOL Log S -4.51
ESOL Solubility (mg/ml) 0.009
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.18
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -3.90
Silicos-IT Solubility (mg/ml) 0.04
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) -4.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.084
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.827
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
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