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Pyrogallol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Pyrogallol
IUPAC Name: benzene-1,2,3-triol
Molecular Formula: C6H6O3
SMILES: C1=CC(=C(C(=C1)O)O)O
Inchi: 1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Inchi Key: WQGWDDDVZFFDIG-UHFFFAOYSA-N
Cas No: 87-66-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 1057
Zinc: ZINC330141
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.11
Mass (g/mol) 126.032
Molar Refractivity 32.51
Net Charge
HBD 3
HBA 3
Rt Bonds 0
Rings 1
TPSA 60.69
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 133.00 
Boiling Point (°C@760.00mm Hg) 309.00 
Vapor Pressure (mmHg@25.00 °C) 4.79
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.803
iLOGP 0.97
XLOGP3 0.52
WLOGP 0.80
MLOGP 0.18
ESOL Log S -1.44
ESOL Solubility (mg/ml) 4.55
ESOL Solubility (mol/l) 0.036
ESOL Class: esol_class Very soluble
Ali Log S -1.37
Ali Solubility (mg/ml) 5.44
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -0.63
Silicos-IT Solubility (mg/ml) 29.6
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.636
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 2.66
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