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Sodium ferulate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Sodium ferulate
IUPAC Name: sodium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular Formula: C10H11NaO4
SMILES: COC1=C(C=CC(=C1)C=CC(=O)[O-])O.[Na+]
Inchi: 1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;
Inchi Key: NCTHNHPAQAVBEB-WGCWOXMQSA-M
Cas No: 24276-84-4

Functional Group

Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 23669636
Zinc: ZINC58258 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.18
Mass (g/mol) 216.04
Molar Refractivity 48.87
Net Charge -1
HBD
HBA 4
Rt Bonds 4
Rings 1
TPSA 58.59
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 371.00 to 372.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.499
iLOGP -11.47
XLOGP3 1.65
WLOGP 0.21
MLOGP 1.09
ESOL Log S -2.26
ESOL Solubility (mg/ml) 1.19
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.49
Ali Solubility (mg/ml) 0.7
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.08
Silicos-IT Solubility (mg/ml) 1.82
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.722
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.42
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0