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CAS 22720-35-0 6-BROMO-2-NAPHTHYL-BETA-D-GLUCURONIDE molecular structure lightbox
CAS RN: 22720-35-0

6-BROMO-2-NAPHTHYL-BETA-D-GLUCURONIDE

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 25mg Out of stock Inquiry
Batchno.20250908 50mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22720-35-0
  • Purity/Analytical Methods: >99.0%
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22720-35-0 / (2S,3S,4S,5R,6S)-6-(6-bromonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 22720-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22720-35-0
Multi CAS
No
Molecular Formula
C16H15BrO7
Molecular Weight
399.190000
Exact Mass
398.000120
SMILES
C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H15BrO7/c17-9-3-1-8-6-10(4-2-7(8)5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
TYDGGWYIJKMLEO-JHZZJYKESA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
86.59
TPSA
116.45

LogP / Solubility

WLOGP
0.87
MLOGP
0.79
XLogP3
2
Consensus LogP
1.22
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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