CAS RN: 535-96-6
MAREIN
Product Availability
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11 package records10 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260509 | 5mg / 20mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS535-96-6
- Purity/Analytical Methods: >99.0%
535-96-6 / 3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Basic Information
CAS
535-96-6
Multi CAS
Yes
Molecular Formula
C21H22O11
Molecular Weight
450.400000
Exact Mass
450.116212
InChI
InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/t15-,18-,19+,20-,21-/m1/s1
InChIKey
XGEYXJDOVMEJNG-CMWLGVBASA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
8
Molar refractivity
107.3
TPSA
197.37
LogP / Solubility
WLOGP
-0.42
MLOGP
-0.34
XLogP3
0.7
Consensus LogP
-0.02
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-5.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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