CAS RN: 6037-45-2
TRIGALACTURONIC ACID
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS6037-45-2
- Purity/Analytical Methods: >99.0%
6037-45-2 / (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(1S,2R,3R,4R)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Basic Information
CAS
6037-45-2
Multi CAS
Yes
Molecular Formula
C18H26O19
Molecular Weight
546.400000
Exact Mass
546.106829
InChI
InChI=1S/C18H26O19/c19-1-2(20)3(21)10(9(27)14(28)29)34-18-8(26)6(24)11(13(37-18)16(32)33)35-17-7(25)4(22)5(23)12(36-17)15(30)31/h1-13,17-18,20-27H,(H,28,29)(H,30,31)(H,32,33)/t2-,3+,4-,5+,6+,7+,8+,9-,10+,11+,12-,13-,17-,18-/m0/s1
InChIKey
FMNDXLWVYMQMHF-XKLWFNJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.78
Rotatable bonds
11
H-bond acceptors
16
H-bond donors
11
Molar refractivity
104.09
TPSA
327.73
LogP / Solubility
WLOGP
-7.45
MLOGP
-6.52
XLogP3
-6.4
Consensus LogP
-6.79
Log S (ESOL)
2.19
Class (ESOL)
Highly soluble
Log S (Ali)
1.34
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.65
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.34
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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