CAS RN: 6470-68-4
5-O-Cinnamoylquinic acid
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS6470-68-4
- Purity/Analytical Methods: >99.0%
6470-68-4 / (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
Basic Information
CAS
6470-68-4
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(14(11)19)23-13(18)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17,19,22H,8-9H2,(H,20,21)/b7-6+/t11-,12-,14+,16-/m0/s1
InChIKey
WTMHIVNZOSRKJU-MUMPLMHTSA-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
4.5
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