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CAS 1881277-33-3 IKFAUGXNBOBQDM-XNSNRJMHSA-N molecular structure lightbox
CAS RN: 1881277-33-3

IKFAUGXNBOBQDM-XNSNRJMHSA-N

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251109 25μg In stock Shanghai Inquiry
  • Product code: starshine_CAS1881277-33-3
  • Purity/Analytical Methods: >99.0%
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1881277-33-3 / (4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-21,21,22,22,22-pentadeuterio-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

Standard CAS: 1881277-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1881277-33-3
Multi CAS
No
Molecular Formula
C22H32O5
Molecular Weight
381.500000
Exact Mass
381.256358
SMILES
[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CCC(=O)O)O)O)O
InChI
InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1/i1D3,2D2
InChIKey
IKFAUGXNBOBQDM-XNSNRJMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.41
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
4
Molar refractivity
109.26
TPSA
97.99

LogP / Solubility

WLOGP
3.46
MLOGP
3.07
XLogP3
3.1
Consensus LogP
3.21
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.66
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
Yes
Log Kp (skin permeation)
-2.56

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
4

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