![CAS 37-87-6 Naphthol AS-BI β-D-Glucuronide [for Biochemical Research] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/n0882-jpgcontextbwfzdgvyfhjvb3r8mzcxntd8aw1hz2uvanblz3xomgivagvjlzg5mze3nda0mtgwnzgvtja4odiuanbnfgexy2m4yte2ztk2n2i4ymyxmmfmyjq3mjm4mwzjotvjzwfkmddkyme3ndzmy2rjogu1otuzota3mdg2mwi4mja.jpeg)
CAS RN: 37-87-6
Naphthol AS-BI β-D-Glucuronide [for Biochemical Research]
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: ICTN0882
- Purity/Analytical Methods: >98.0%(HPLC)(N)
37-87-6 / 6-[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Basic Information
CAS
37-87-6
Multi CAS
Yes
Molecular Formula
BC24H22O9Rn
Molecular Weight
548.300000
Exact Mass
547.047790
InChI
InChI=1S/C24H22BrNO9/c1-33-16-5-3-2-4-15(16)26-22(30)14-9-12-8-13(25)7-6-11(12)10-17(14)34-24-20(29)18(27)19(28)21(35-24)23(31)32/h2-10,18-21,24,27-29H,1H3,(H,26,30)(H,31,32)
InChIKey
ACOOAEDFQKSZTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
127.54
TPSA
154.78
LogP / Solubility
WLOGP
2.13
MLOGP
1.92
XLogP3
2.8
Consensus LogP
2.28
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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