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Guaiacol propionate

Odors

Receptor Interaction

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

General Information

Common Name: Guaiacol propionate
IUPAC Name: (2-methoxyphenyl) propanoate
Molecular Formula: C6H12O3
SMILES: CCC(=O)OC1=CC=CC=C1OC
Inchi: 1S/C10H12O3/c1-3-10(11)13-9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3
Inchi Key: UYXMBPVOGLUKIV-UHFFFAOYSA-N
Cas No: 7598-60-9

Functional Group

Esters
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 348502
Zinc: ZINC1600119
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 180.079
Molar Refractivity 33.40
Net Charge
HBD 1
HBA 3
Rt Bonds 5
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 227.00 to 229.00
Vapor Pressure (mmHg@25.00 °C) 0.076
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.011
iLOGP 1.83
XLOGP3 0.43
WLOGP 0.32
MLOGP 0.39
ESOL Log S -0.60
ESOL Solubility (mg/ml) 33.2
ESOL Solubility (mol/l) 0.251
ESOL Class: esol_class Very soluble
Ali Log S -0.97
Ali Solubility (mg/ml) 14
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw -0.97
Silicos-IT Solubility (mg/ml) 14.3
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.728
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.994
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