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CAS 183323-26-4 AEA-P molecular structure lightbox
CAS RN: 183323-26-4

AEA-P

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  • Product code: starshine_CAS183323-26-4
  • Purity/Analytical Methods: >99.0%
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183323-26-4 / 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl dihydrogen phosphate

Standard CAS: 183323-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183323-26-4
Multi CAS
No
Molecular Formula
C22H38NO5P
Molecular Weight
427.500000
Exact Mass
427.248760
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)O
InChI
InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/b7-6-,10-9-,13-12-,16-15-
InChIKey
PZPHIQQEQWCEGG-DOFZRALJSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.59
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
3
Molar refractivity
119.41
TPSA
95.86

LogP / Solubility

WLOGP
5.36
MLOGP
4.74
XLogP3
4.3
Consensus LogP
4.8
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.52

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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