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1-Nitronaphthalene

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: 1-Nitronaphthalene
IUPAC Name: 1-nitronaphthalene
Molecular Formula: C10H7NO2
SMILES: C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]
Inchi: 1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Inchi Key: RJKGJBPXVHTNJL-UHFFFAOYSA-N
Cas No: 86-57-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 6849
Zinc: ZINC1700069
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 173.17
Mass (g/mol) 173.048
Molar Refractivity 52.77
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 2
TPSA 45.82
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 10
Melting Point (°C) 61
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.748
iLOGP 1.68
XLOGP3 3.19
WLOGP 2.75
MLOGP 1.94
ESOL Log S -3.43
ESOL Solubility (mg/ml) 0.065
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.82
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.45
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.859
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.689
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
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