CAS RN: 1197205-71-2
4Z,7Z,10Z,13Z,16Z,19Z-DOCOSAHEXAENOIC-21,21,22,22,22-D5 ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251209 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1197205-71-2
- Purity/Analytical Methods: >99.0%
1197205-71-2 / (4Z,7Z,10Z,13Z,16Z,19Z)-21,21,22,22,22-pentadeuteriodocosa-4,7,10,13,16,19-hexaenoic acid
DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID | cis-4,7,10,13,16,19-Docosahexaenoic acid | 4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-
Basic Information
CAS
1197205-71-2
Multi CAS
Yes
Molecular Formula
C22H32O2
Molecular Weight
333.500000
Exact Mass
333.271614
SMILES
[2H]C([2H])([2H])C([2H])([2H])/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/i1D3,2D2
InChIKey
MBMBGCFOFBJSGT-RPBOKJFVSA-N
Synonyms
DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
cis-4,7,10,13,16,19-Docosahexaenoic acid
4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-
DHA;Cervonic Acid
CBiol_001946
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
105.09
TPSA
37.3
LogP / Solubility
WLOGP
6.55
MLOGP
5.78
XLogP3
6.2
Consensus LogP
6.18
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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