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CAS 209789-08-2 Gemcabene molecular structure lightbox
CAS RN: 209789-08-2

Gemcabene

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4 package records0 with current stock1 grade group
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Batchno.20260213 10mg Out of stock Inquiry
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  • Product code: starshine_CAS209789-08-2
  • Purity/Analytical Methods: >99.0%
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209789-08-2 / calcium 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate

Standard CAS: 209789-08-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209789-08-2
Multi CAS
No
Molecular Formula
C16H28CaO5
Molecular Weight
340.470000
Exact Mass
340.156265
SMILES
CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-].[Ca+2]
InChI
InChI=1S/C16H30O5.Ca/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20;/h5-12H2,1-4H3,(H,17,18)(H,19,20);/q;+2/p-2
InChIKey
ZJKZKKPIKDNHDM-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
81.85
TPSA
89.49

LogP / Solubility

WLOGP
0.52
MLOGP
0.47
XLogP3
0.52
Consensus LogP
0.5
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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