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CAS 28420-25-9 6-Hydroxy-2,6-dimethyl-2,7-octadieic acid molecular structure lightbox
CAS RN: 28420-25-9

6-Hydroxy-2,6-dimethyl-2,7-octadieic acid

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  • Product code: starshine_CAS28420-25-9
  • Purity/Analytical Methods: >99.0%
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28420-25-9 / 6-hydroxy-2,6-dimethylocta-2,7-dienoic acid

Standard CAS: 28420-25-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28420-25-9
Multi CAS
Yes
Molecular Formula
C10H16O3
Molecular Weight
184.230000
Exact Mass
184.109944
InChI
InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)
InChIKey
SSKWMOQUUQAJGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.45
TPSA
57.53

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.4
Consensus LogP
1.55
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

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
2

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