CAS RN: 21414-41-5
GLUCORAPHANIN
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260102 | 1mg / 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai, Hebei | 5-7 business days | Inquiry |
- Product code: starshine_CAS21414-41-5
- Purity/Analytical Methods: >99.0%
21414-41-5 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
Basic Information
CAS
21414-41-5
Multi CAS
No
Molecular Formula
C12H23NO10S3
Molecular Weight
437.500000
Exact Mass
437.048409
SMILES
CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
InChIKey
GMMLNKINDDUDCF-RFOBZYEESA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
5
Molar refractivity
94.21
TPSA
183.18
LogP / Solubility
WLOGP
-1.8
MLOGP
-1.55
XLogP3
-2.1
Consensus LogP
-1.82
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-6.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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