3,4-dihydroxybenzoic acid

Odors

Receptor Interaction

No receptors available

General Information

Common Name: 3,4-dihydroxybenzoic acid
IUPAC Name: 3,4-dihydroxybenzoic acid
Molecular Formula: C7H6O4
SMILES: C1=CC(=C(C=C1C(=O)O)O)O
Inchi: 1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Inchi Key: YQUVCSBJEUQKSH-UHFFFAOYSA-N
Cas No: 99-50-3

Functional Group

Acid
Alcohols

Drug Likeness

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

Cross References

PubChem: 72
Zinc: ZINC13246
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.12
Mass (g/mol) 154.027
Molar Refractivity 37.45
Net Charge -1
HBD 3
HBA 4
Rt Bonds 1
Rings 1
TPSA 77.76
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 221
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 0.796
iLOGP 0.66
XLOGP3 1.15
WLOGP 0.80
MLOGP 0.40
ESOL Log S -1.86
ESOL Solubility (mg/ml) 2.14
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.38
Ali Solubility (mg/ml) 0.65
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.60
Silicos-IT Solubility (mg/ml) 38.3
Silicos-IT Solubility (mol/l) 0.25
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.42
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.717
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.111
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