CAS RN: 109944-15-2
KIFUNENSINE
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS109944-15-2
- Purity/Analytical Methods: >99.0%
109944-15-2 / (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
(+)-Kifunensine; FR 900494; | SCHEMBL29998353
Basic Information
CAS
109944-15-2
Multi CAS
Yes
Molecular Formula
C8H12N2O6
Molecular Weight
232.190000
Exact Mass
232.069536
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O
InChI
InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1
InChIKey
OIURYJWYVIAOCW-PQMKYFCFSA-N
Synonyms
(+)-Kifunensine; FR 900494;
SCHEMBL29998353
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
5
Molar refractivity
47.67
TPSA
130.33
LogP / Solubility
WLOGP
-4.27
MLOGP
-3.76
XLogP3
-2.8
Consensus LogP
-3.61
Log S (ESOL)
1.48
Class (ESOL)
Highly soluble
Log S (Ali)
1.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.26
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-7.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
Customers Also Viewed
-
((S)-1-((R)-1-phenylethyl)pyrrolidin-3-yl)methanol
- CAS RN: 109960-55-6
- Product Code: SSC-011209
-
Methyl 4-(4-formylphenyl)benzoate
- CAS RN: 109963-61-3
- Product Code: starshine_CAS109963-61-3
- Purity/Analytical method: >99.0%
-
6-BENZYL-6,7-DIHYDRO-5H-PYRROLO[3,4-B]PYRIDINE
- CAS RN: 109966-30-5
- Product Code: SSC-011221
-
-
ACOFORESTININE
- CAS RN: 110011-77-3
- Product Code: starshine_CAS110011-77-3
- Purity/Analytical method: >99.0%
-
![CAS 109966-30-5 6-BENZYL-6,7-DIHYDRO-5H-PYRROLO[3,4-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/109966-30-5.gif)
