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CAS 58917-14-9 SODIUM HEPTONATE DIHYDRATE molecular structure lightbox
CAS RN: 58917-14-9

SODIUM HEPTONATE DIHYDRATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 25g / 100g / 500g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS58917-14-9
  • Purity/Analytical Methods: >99.0%
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58917-14-9 / sodium;2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate

Standard CAS: 58917-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58917-14-9
Multi CAS
Yes
Molecular Formula
C7H17NAO10
Molecular Weight
284.190000
Exact Mass
284.071941
InChI
InChI=1S/C7H14O8.Na.2H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2-6,8-13H,1H2,(H,14,15);;2*1H2/q;+1;;/p-1/t2-,3-,4+,5-,6?;;;/m1.../s1
InChIKey
JAQDQRUFGHWSGO-WYFATIGWSA-M

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
6
Molar refractivity
49.35
TPSA
224.51

LogP / Solubility

WLOGP
-10.11
MLOGP
-8.89
XLogP3
-10.11
Consensus LogP
-9.7
Log S (ESOL)
5.16
Class (ESOL)
Highly soluble
Log S (Ali)
5.41
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
6.17
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)
-11.63

Drug-likeness / Medicinal Chemistry

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

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