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4-Aminosalicylic 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: 4-Aminosalicylic acid
IUPAC Name: 4-amino-2-hydroxybenzoic acid
Molecular Formula: C7H7NO3
SMILES: C1=CC(=C(C=C1N)O)C(=O)O
Inchi: 1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
Inchi Key: WUBBRNOQWQTFEX-UHFFFAOYSA-N
Cas No: 65-49-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 4649
Zinc: ZINC922
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 153.14
Mass (g/mol) 153.043
Molar Refractivity 39.83
Net Charge -1
HBD 3
HBA 3
Rt Bonds 1
Rings 1
TPSA 83.55
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 150.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.673
iLOGP 0.84
XLOGP3 1.32
WLOGP 0.68
MLOGP -0.70
ESOL Log S -1.96
ESOL Solubility (mg/ml) 1.68
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.68
Ali Solubility (mg/ml) 0.32
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.82
Silicos-IT Solubility (mg/ml) 23.1
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.30
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.717
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.417
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