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3-Methoxybenzoic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 3-Methoxybenzoic acid
IUPAC Name: 3-methoxybenzoic acid
Molecular Formula: C8H8O3
SMILES: COC1=CC=CC(=C1)C(=O)O
Inchi: 1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
Inchi Key: XHQZJYCNDZAGLW-UHFFFAOYSA-N
Cas No: 586-38-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11461
Zinc: ZINC120430
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.15
Mass (g/mol) 152.047
Molar Refractivity 39.89
Net Charge -1
HBD 1
HBA 3
Rt Bonds 2
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 107
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.393
iLOGP 1.53
XLOGP3 2.02
WLOGP 1.39
MLOGP 1.32
ESOL Log S -2.33
ESOL Solubility (mg/ml) 0.716
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.62
Ali Solubility (mg/ml) 0.36
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 2
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.79
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.765
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.978
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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