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CAS 119818-40-5 Ethyl all cis-7,10,13,16,19-Docosapentaenoate molecular structure lightbox
CAS RN: 119818-40-5

Ethyl all cis-7,10,13,16,19-Docosapentaenoate

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  • Product code: ICTD2964
  • Purity/Analytical Methods: >96.0%(GC)
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119818-40-5 / ethyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

Ethyl all cis-7,10,13,16,19-Docosapentaenoate | ethyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate | docosapentaenoic acid ethyl ester

Standard CAS: 119818-40-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119818-40-5
Multi CAS
Yes
Molecular Formula
C24H38O2
Molecular Weight
358.600000
Exact Mass
358.287180
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC
InChI
InChI=1S/C24H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKey
VCSQUSNNIFZJAP-AAQCHOMXSA-N
Synonyms
Ethyl all cis-7,10,13,16,19-Docosapentaenoate ethyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate docosapentaenoic acid ethyl ester (7Z,10Z,13Z,16Z,19Z)-Ethyl docosa-7,10,13,16,19-pentaenoate DPA Ethyl Ester

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.54
Rotatable bonds
16
H-bond acceptors
2
Molar refractivity
114.18
TPSA
26.3

LogP / Solubility

WLOGP
7.25
MLOGP
6.4
XLogP3
7.4
Consensus LogP
7.02
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.93
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
Yes
Log Kp (skin permeation)
0.24

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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