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Ferulic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ferulic acid
IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Molecular Formula: C40H56
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Inchi: 1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Inchi Key: KSEBMYQBYZTDHS-HWKANZROSA-N
Cas No: 537-98-4

Functional Group

Acid
Esters
Ethers
Phenol

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 445858
Zinc: ZINC58258
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 536.87
Mass (g/mol) 194.058
Molar Refractivity 188.23
Net Charge -1
HBD
HBA 0
Rt Bonds 16
Rings 1
TPSA 0.00
Hetero Atoms 4
Heavy Atoms 40
Aromatic Heavy Atoms 0
Melting Point (°C) 168.00 to 171.00
Boiling Point (°C@760.00mm Hg) 372.00 to 373.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.35
LogP 1.499
iLOGP 8.53
XLOGP3 15.56
WLOGP 12.94
MLOGP 9.21
ESOL Log S -11.92
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -15.70
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -6.32
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) 1.47
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.925
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.407
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