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CAS 5509-70-6 4-O-Cinnamoylquinic acid molecular structure lightbox
CAS RN: 5509-70-6

4-O-Cinnamoylquinic acid

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  • Product code: starshine_CAS5509-70-6
  • Purity/Analytical Methods: >99.0%
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5509-70-6 / trans-(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid

Standard CAS: 5509-70-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5509-70-6
Multi CAS
Yes
Molecular Formula
C16H18O7
Molecular Weight
322.310000
Exact Mass
322.105253
InChI
InChI=1S/C16H18O7/c17-11-8-16(22,15(20)21)9-12(18)14(11)23-13(19)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17-18,22H,8-9H2,(H,20,21)/b7-6+/t11-,12-,14?,16?/m1/s1
InChIKey
CLDAKARZYFIUGC-YJGJKIRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
79.19
TPSA
124.29

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.04
XLogP3
0.3
Consensus LogP
0.07
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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