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CAS 17140-60-2 CALCIUM GLUCOHEPTONATE molecular structure lightbox
CAS RN: 17140-60-2

CALCIUM GLUCOHEPTONATE

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Batchno.20260123 250g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS17140-60-2
  • Purity/Analytical Methods: >99.0%
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17140-60-2 / calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

Standard CAS: 17140-60-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17140-60-2
Multi CAS
No
Molecular Formula
C14H26CaO16
Molecular Weight
490.420000
Exact Mass
490.084676
SMILES
C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Ca+2]
InChI
InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6-;/m11./s1
InChIKey
FATUQANACHZLRT-XBQZYUPDSA-L

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.86
Rotatable bonds
12
H-bond acceptors
16
H-bond donors
12
Molar refractivity
90.01
TPSA
323.02

LogP / Solubility

WLOGP
-11.31
MLOGP
-9.92
XLogP3
-11.31
Consensus LogP
-10.85
Log S (ESOL)
5.04
Class (ESOL)
Highly soluble
Log S (Ali)
4.59
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.1
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 20 of 20 companies. For more detailed information, please visit ECHA C&L website.

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