CAS RN: 21087-78-5
GLUCOBARBARIN
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.20260411 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21087-78-5
- Purity/Analytical Methods: >99.0%
21087-78-5 / potassium [(E)-[(3S)-3-hydroxy-3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate
Basic Information
CAS
21087-78-5
Multi CAS
No
Molecular Formula
C15H20KNO10S2
Molecular Weight
477.600000
Exact Mass
477.016570
SMILES
C1=CC=C(C=C1)[C@H](C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O.[K+]
InChI
InChI=1S/C15H21NO10S2.K/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8;/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24);/q;+1/p-1/b16-11+;/t9-,10+,12+,13-,14+,15?;/m0./s1
InChIKey
XFIGKNKFEZIHMP-YRQDDXOQSA-M
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
5
Molar refractivity
95.59
TPSA
189.17
LogP / Solubility
WLOGP
-4.56
MLOGP
-3.98
XLogP3
-4.56
Consensus LogP
-4.37
Log S (ESOL)
0.38
Class (ESOL)
Highly soluble
Log S (Ali)
-0.18
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.18
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)
-8.87
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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- Purity/Analytical method: >99.0%
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