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Naphazoline nitrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Naphazoline nitrate
IUPAC Name: 2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole;nitric acid
Molecular Formula: C14H15N3O3
SMILES: C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.[N+](=O)(O)[O-]
Inchi: 1S/C14H14N2.HNO3/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;2-1(3)4/h1-7H,8-10H2,(H,15,16);(H,2,3,4)
Inchi Key: ZAHXYMFVNNUHCP-UHFFFAOYSA-N
Cas No: 5144-52-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 82332
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 273.29
Mass (g/mol) 273.111
Molar Refractivity 85.90
Net Charge
HBD 2
HBA 4
Rt Bonds 2
Rings
TPSA 90.44
Hetero Atoms
Heavy Atoms 20
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.21
LogP
iLOGP 1.89
XLOGP3 2.24
WLOGP 1.27
MLOGP 0.15
ESOL Log S -3.18
ESOL Solubility (mg/ml) 0.179
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.77
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.40
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.066
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.657
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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