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CAS 22338-71-2 Polygalacic acid molecular structure lightbox
CAS RN: 22338-71-2

Polygalacic acid

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  • Product code: starshine_CAS22338-71-2
  • Purity/Analytical Methods: >99.0%
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22338-71-2 / (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 22338-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22338-71-2
Multi CAS
No
Molecular Formula
C30H48O6
Molecular Weight
504.700000
Exact Mass
504.345089
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI
InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20+,21+,22+,23-,26-,27-,28+,29+,30+/m0/s1
InChIKey
KGGGRGBDMBZXKF-PWFIOIGMSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
5
Molar refractivity
136.87
TPSA
118.22

LogP / Solubility

WLOGP
4.15
MLOGP
3.69
XLogP3
5.2
Consensus LogP
4.35
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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