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4-Aminobenzoic 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: 4-Aminobenzoic acid
IUPAC Name: 4-aminobenzoic acid
Molecular Formula: C7H7NO2
SMILES: C1=CC(=CC=C1C(=O)O)N
Inchi: 1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Inchi Key: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Cas No: 150-13-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 978
Zinc: ZINC920
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 137.14
Mass (g/mol) 137.048
Molar Refractivity 37.81
Net Charge -1
HBD 2
HBA 2
Rt Bonds 1
Rings 1
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 188.00 to 189.00
Boiling Point (°C@760.00mm Hg) 339.00 to 340.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.967
iLOGP 0.82
XLOGP3 0.83
WLOGP 0.98
MLOGP -0.12
ESOL Log S -1.59
ESOL Solubility (mg/ml) 3.52
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -1.74
Ali Solubility (mg/ml) 2.48
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.38
Silicos-IT Solubility (mg/ml) 5.69
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.55
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.702
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.953
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