CAS RN: 119152-50-0
Glychionide A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250222 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS119152-50-0
- Purity/Analytical Methods: >99.0%
119152-50-0 / (2S,3S,4S,5R,6S)-6-(5,8-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Basic Information
CAS
119152-50-0
Multi CAS
Yes
Molecular Formula
C21H18O11
Molecular Weight
446.400000
Exact Mass
446.084911
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/s1
InChIKey
MOFOLNOWFPVLGZ-BHWDSYMASA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
106.19
TPSA
187.12
LogP / Solubility
WLOGP
0.14
MLOGP
0.15
XLogP3
1.1
Consensus LogP
0.46
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-5.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
