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CAS 13007-85-7 SODIUM GLUCOHEPTONATE molecular structure lightbox
CAS RN: 13007-85-7

SODIUM GLUCOHEPTONATE

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  • Product code: starshine_CAS13007-85-7
  • Purity/Analytical Methods: >99.0%
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13007-85-7 / sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

Standard CAS: 13007-85-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13007-85-7
Multi CAS
No
Molecular Formula
C7H13NaO8
Molecular Weight
248.160000
Exact Mass
248.050812
SMILES
C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Na+]
InChI
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
InChIKey
FMYOMWCQJXWGEN-WYRLRVFGSA-M

Physical Properties

Physical Description
Dry Powder Liquid; Dry Powder; Water or Solvent Wet Solid; NKRA
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
6
Molar refractivity
42.13
TPSA
161.51

LogP / Solubility

WLOGP
-8.46
MLOGP
-7.44
XLogP3
-8.46
Consensus LogP
-8.12
Log S (ESOL)
4.35
Class (ESOL)
Highly soluble
Log S (Ali)
4.52
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.03
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)
-10.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (39.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Not Classified Reported as not meeting GHS hazard criteria by 120 of 120 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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