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CAS 40242-06-6 5-O-Feruloylquinic acid molecular structure lightbox
CAS RN: 40242-06-6

5-O-Feruloylquinic acid

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2 package records1 with current stock2 grade groups
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Batchno.20250509 5mg In stock Shanghai Inquiry
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Batchno.20250408 5mg Out of stock Inquiry
  • Product code: starshine_CAS40242-06-6
  • Purity/Analytical Methods: >99.0%
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40242-06-6 / (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Standard CAS: 40242-06-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40242-06-6
Multi CAS
Yes
Molecular Formula
C17H20O9
Molecular Weight
368.300000
Exact Mass
368.110732
InChI
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1
InChIKey
RAGZUCNPTLULOL-KQJPBSFVSA-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
4.5

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