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CAS 1260619-61-1 4-ACETAMIDOPHENYL B-D-GLUCURONIDE-D3, SODIUM SALT molecular structure lightbox
CAS RN: 1260619-61-1

4-ACETAMIDOPHENYL B-D-GLUCURONIDE-D3, SODIUM SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1260619-61-1
  • Purity/Analytical Methods: >99.0%
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1260619-61-1 / sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2,2,2-trideuterioacetyl)amino]phenoxy]oxane-2-carboxylate

Standard CAS: 1260619-61-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1260619-61-1
Multi CAS
No
Molecular Formula
C14H16NNaO8
Molecular Weight
352.290000
Exact Mass
352.096191
SMILES
[2H]C([2H])([2H])C(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O.[Na+]
InChI
InChI=1S/C14H17NO8.Na/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21;/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1/i1D3;
InChIKey
OINXIJJEOMGKPB-OSQJLVBPSA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
73.06
TPSA
148.38

LogP / Solubility

WLOGP
-5.41
MLOGP
-4.75
XLogP3
-5.41
Consensus LogP
-5.19
Log S (ESOL)
1.48
Class (ESOL)
Highly soluble
Log S (Ali)
1.49
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.08
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)
-8.69

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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