Sinapic acid

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: Sinapic acid
IUPAC Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Molecular Formula: C11H12O5
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
Inchi: 1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Inchi Key: PCMORTLOPMLEFB-ONEGZZNKSA-N
Cas No: 530-59-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 637775
Zinc: ZINC153654
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.11
Mass (g/mol) 224.068
Molar Refractivity 35.80
Net Charge -1
HBD 3
HBA 6
Rt Bonds 4
Rings 1
TPSA 111.90
Hetero Atoms 5
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 192
Boiling Point (°C@760.00mm Hg) 490
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.507
iLOGP -0.82
XLOGP3 -0.97
WLOGP -0.44
MLOGP -0.77
ESOL Log S -0.04
ESOL Solubility (mg/ml) 157
ESOL Solubility (mol/l) 0.903
ESOL Class: esol_class Very soluble
Ali Log S -0.89
Ali Solubility (mg/ml) 22.2
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw 1.51
Silicos-IT Solubility (mg/ml) 5600
Silicos-IT Solubility (mol/l) 32.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.05
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.018
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.948
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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