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CAS 119433-37-3 14(S)-Hydroxy Docosahexaenoic Acid molecular structure lightbox
CAS RN: 119433-37-3

14(S)-Hydroxy Docosahexaenoic Acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251014 100μg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS119433-37-3
  • Purity/Analytical Methods: >99.0%
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119433-37-3 / (4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid

14S-HDHA | 14S-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid | RefChem:1057524

Standard CAS: 119433-37-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119433-37-3
Multi CAS
Yes
Molecular Formula
C22H32O3
Molecular Weight
344.500000
Exact Mass
344.235145
SMILES
CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
InChIKey
ZNEBXONKCYFJAF-OUKOMXQNSA-N
Synonyms
14S-HDHA 14S-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid RefChem:1057524 14(S)-Hydroxy Docosahexaenoic Acid 14(S)-HDHA

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.41
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
106.48
TPSA
57.53

LogP / Solubility

WLOGP
5.52
MLOGP
4.87
XLogP3
5.1
Consensus LogP
5.16
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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)
-0.9

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
3

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