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1-Naphthylacetic acid

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-Naphthylacetic acid
IUPAC Name: 2-naphthalen-1-ylacetic acid
Molecular Formula: C12H10O2
SMILES: C1=CC=C2C(=C1)C=CC=C2CC(=O)O
Inchi: 1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
Inchi Key: PRPINYUDVPFIRX-UHFFFAOYSA-N
Cas No: 86-87-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 6862
Zinc: ZINC391809
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.21
Mass (g/mol) 186.068
Molar Refractivity 55.49
Net Charge -1
HBD 1
HBA 2
Rt Bonds 2
Rings 2
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 10
Melting Point (°C) 135
Boiling Point (°C@760.00mm Hg) 373.2
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 2.467
iLOGP 1.58
XLOGP3 2.24
WLOGP 2.47
MLOGP 2.65
ESOL Log S -2.80
ESOL Solubility (mg/ml) 0.294
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.41
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.85
Silicos-IT Solubility (mg/ml) 0.03
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) -5.85
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.087
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.034
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
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