CAS RN: 72229-42-6
NEOLINUSTATIN
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260331 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS72229-42-6
- Purity/Analytical Methods: >99.0%
72229-42-6 / (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile
Basic Information
CAS
72229-42-6
Multi CAS
Yes
Molecular Formula
C17H29NO11
Molecular Weight
423.400000
Exact Mass
423.174061
InChI
InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1
InChIKey
WOSYVGNDRYBQCQ-BARGLTKPSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.94
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
7
Molar refractivity
91.79
TPSA
202.32
LogP / Solubility
WLOGP
-3.68
MLOGP
-3.21
XLogP3
-3.3
Consensus LogP
-3.4
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very 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)
-7.92
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
