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Propyl gallate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Propyl gallate
IUPAC Name: propyl 3,4,5-trihydroxybenzoate
Molecular Formula: C10H12O5
SMILES: CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Inchi: 1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
Inchi Key: ZTHYODDOHIVTJV-UHFFFAOYSA-N
Cas No: 121-79-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 4947
Zinc: ZINC1532172
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.20
Mass (g/mol) 212.068
Molar Refractivity 53.40
Net Charge -1
HBD 3
HBA 5
Rt Bonds 4
Rings 1
TPSA 86.99
Hetero Atoms 5
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 148.00 to 150.00
Boiling Point (°C@760.00mm Hg) 448.59
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.37
iLOGP 1.92
XLOGP3 1.80
WLOGP 1.37
MLOGP 0.80
ESOL Log S -2.32
ESOL Solubility (mg/ml) 1.01
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.25
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.57
Silicos-IT Solubility (mg/ml) 5.76
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.718
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.698
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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