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Naproxen

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Naproxen
IUPAC Name: (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
Molecular Formula: C14H14O3
SMILES: C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
Inchi: 1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
Inchi Key: CMWTZPSULFXXJA-VIFPVBQESA-N
Cas No: 22204-53-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 156391
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 230.26
Mass (g/mol) 230.094
Molar Refractivity 66.79
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 46.53
Hetero Atoms
Heavy Atoms 17
Aromatic Heavy Atoms 10
Melting Point (°C) 152
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.21
LogP
iLOGP 1.95
XLOGP3 3.34
WLOGP 3.04
MLOGP 2.57
ESOL Log S -3.61
ESOL Solubility (mg/ml) 0.057
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.99
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.02
Silicos-IT Solubility (mg/ml) 0.02
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) -5.33
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.052
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.032
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 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