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CAS 83833-12-9 1-NAPHTHYL-B-D-GLUCURONIDE, SODIUM SALT molecular structure lightbox
CAS RN: 83833-12-9

1-NAPHTHYL-B-D-GLUCURONIDE, SODIUM SALT

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Batch No.PackageAvailabilityInquiry
Batchno.20250701 100mg Out of stock Inquiry
  • Product code: starshine_CAS83833-12-9
  • Purity/Analytical Methods: >99.0%
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83833-12-9 / sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate

Standard CAS: 83833-12-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83833-12-9
Multi CAS
Yes
Molecular Formula
C16H15NAO7
Molecular Weight
342.270000
Exact Mass
342.071547
InChI
InChI=1S/C16H16O7.Na/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7,11-14,16-19H,(H,20,21);/q;+1/p-1/t11-,12-,13+,14-,16+;/m0./s1
InChIKey
NYYIXWAJCYTTOL-YYHOVTOASA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
76.26
TPSA
119.28

LogP / Solubility

WLOGP
-4.22
MLOGP
-3.7
XLogP3
-4.22
Consensus LogP
-4.05
Log S (ESOL)
0.59
Class (ESOL)
Highly soluble
Log S (Ali)
0.68
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.26
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-7.8

Drug-likeness / Medicinal Chemistry

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

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