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Naphazoline

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Naphazoline
IUPAC Name: 2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole
Molecular Formula: C14H14N2
SMILES: C1CN=C(N1)CC2=CC=CC3=CC=CC=C32
Inchi: 1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)
Inchi Key: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Cas No: 835-31-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 4436
Zinc: ZINC119717
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.27
Mass (g/mol) 210.116
Molar Refractivity 74.95
Net Charge 1
HBD 1
HBA 1
Rt Bonds 2
Rings 3
TPSA 24.39
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 440.47
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.21
LogP 2.384
iLOGP 2.14
XLOGP3 2.07
WLOGP 1.62
MLOGP 2.79
ESOL Log S -2.78
ESOL Solubility (mg/ml) 0.35
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.21
Ali Solubility (mg/ml) 1.29
Ali Solubility (mol/l) 0.01
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 1
PgP Substrate 0
Log Kp (cm/s) -6.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.814
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.587
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 1
OCT2 inhibitor 1