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CAS 3470-37-9 2-KETO-D-GLUCONIC ACID HEMICALCIUM SALT molecular structure lightbox
CAS RN: 3470-37-9

2-KETO-D-GLUCONIC ACID HEMICALCIUM SALT

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260603 200mg / 1g / 5g / 10g / 25g Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS3470-37-9
  • Purity/Analytical Methods: >99.0%
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3470-37-9 / calcium bis(3,4,5,6-tetrahydroxy-2-oxohexanoate)

Standard CAS: 3470-37-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3470-37-9
Multi CAS
Yes
Molecular Formula
C12H18CAO14
Molecular Weight
426.340000
Exact Mass
426.032246
InChI
InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-4,7-10H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+;/m11./s1
InChIKey
NNLOHLDVJGPUFR-JQTJLMCZSA-L

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
8
Molar refractivity
75.99
TPSA
276.24

LogP / Solubility

WLOGP
-9.62
MLOGP
-8.44
XLogP3
-9.62
Consensus LogP
-9.23
Log S (ESOL)
4.24
Class (ESOL)
Highly soluble
Log S (Ali)
3.89
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.35
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)
-12.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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