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CAS 16889-73-9 7-Hydroxyheptanoic Acid SodiuM Salt molecular structure lightbox
CAS RN: 16889-73-9

7-Hydroxyheptanoic Acid SodiuM Salt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS16889-73-9
  • Purity/Analytical Methods: >99.0%
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16889-73-9 / sodium 7-hydroxyheptanoate

Standard CAS: 16889-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16889-73-9
Multi CAS
No
Molecular Formula
C7H13NaO3
Molecular Weight
168.170000
Exact Mass
168.076239
SMILES
C(CCCO)CCC(=O)[O-].[Na+]
InChI
InChI=1S/C7H14O3.Na/c8-6-4-2-1-3-5-7(9)10;/h8H,1-6H2,(H,9,10);/q;+1/p-1
InChIKey
DXNUPBZJXIFDPU-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.18
TPSA
60.36

LogP / Solubility

WLOGP
-3.32
MLOGP
-2.92
XLogP3
-3.32
Consensus LogP
-3.19
Log S (ESOL)
1.6
Class (ESOL)
Highly soluble
Log S (Ali)
1.46
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.28
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)
-6.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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