CAS RN: 2613-86-7
4-O-Feruloylquinic acid
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260225 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2613-86-7
- Purity/Analytical Methods: >99.0%
2613-86-7 / 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
Basic Information
CAS
2613-86-7
Multi CAS
No
Molecular Formula
C17H20O9
Molecular Weight
368.300000
Exact Mass
368.110732
SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)
InChIKey
VTMFDSJJVNQXLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
87.41
TPSA
153.75
LogP / Solubility
WLOGP
-0.34
MLOGP
-0.28
XLogP3
-0.1
Consensus LogP
-0.24
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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