OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

4-Hydroxybenzoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Hydroxybenzoic acid
IUPAC Name: 4-hydroxybenzoic acid
Molecular Formula: C7H6O3
SMILES: C1=CC(=CC=C1C(=O)O)O
Inchi: 1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Inchi Key: FJKROLUGYXJWQN-UHFFFAOYSA-N
Cas No: 99-96-7

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 135
Zinc: ZINC332752
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.12
Mass (g/mol) 138.032
Molar Refractivity 35.42
Net Charge -1
HBD 2
HBA 3
Rt Bonds 1
Rings 1
TPSA 57.53
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 214.5
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.09
iLOGP 0.85
XLOGP3 1.58
WLOGP 1.09
MLOGP 0.99
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.18
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.40
Ali Solubility (mg/ml) 0.55
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.17
Silicos-IT Solubility (mg/ml) 9.4
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.02
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.556
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.021
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