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CAS 108437-64-5 12-KETE molecular structure lightbox
CAS RN: 108437-64-5

12-KETE

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Batchno.20251107 25μg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS108437-64-5
  • Purity/Analytical Methods: >99.0%
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108437-64-5 / (5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid

12-OXOICOSA-5,8,10,14-TETRAENOIC ACID | DB-040830 | 12-keto-eicosa-5,8,10,14-tetrenoic acid

Standard CAS: 108437-64-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
108437-64-5
Multi CAS
Yes
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
SMILES
CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
InChIKey
GURBRQGDZZKITB-VXBMJZGYSA-N
Synonyms
12-OXOICOSA-5,8,10,14-TETRAENOIC ACID DB-040830 12-keto-eicosa-5,8,10,14-tetrenoic acid

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
96.43
TPSA
54.37

LogP / Solubility

WLOGP
5.4
MLOGP
4.76
XLogP3
5.1
Consensus LogP
5.09
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.83

Drug-likeness / Medicinal Chemistry

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

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