CAS RN: 10219-69-9
13(R)-HODE
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS10219-69-9
- Purity/Analytical Methods: >99.0%
10219-69-9 / (9Z,11E,13R)-13-hydroxyoctadeca-9,11-dienoic acid
13-hydroxyoctadeca-9,11-dienoic acid | 13(R)-HODE | CBiol_001778
Basic Information
CAS
10219-69-9
Multi CAS
Yes
Molecular Formula
C18H32O3
Molecular Weight
296.400000
Exact Mass
296.235145
SMILES
CCCCC[C@H](/C=C/C=C\CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)
InChIKey
HNICUWMFWZBIFP-UHFFFAOYSA-N
Synonyms
13-hydroxyoctadeca-9,11-dienoic acid
13(R)-HODE
CBiol_001778
SCHEMBL561144
orb1983465
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.72
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.38
TPSA
57.53
LogP / Solubility
WLOGP
4.86
MLOGP
4.28
XLogP3
5.3
Consensus LogP
4.81
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble
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)
-1.08
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
3
