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CAS 131775-86-5 (all-Z)-6,9,12,15,18-Heneicosapentaenoic Acid Ethyl Ester molecular structure lightbox
CAS RN: 131775-86-5

(all-Z)-6,9,12,15,18-Heneicosapentaenoic Acid Ethyl Ester

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Batchno.20251130 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS131775-86-5
  • Purity/Analytical Methods: >99.0%
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131775-86-5 / ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate

Standard CAS: 131775-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131775-86-5
Multi CAS
No
Molecular Formula
C23H36O2
Molecular Weight
344.500000
Exact Mass
344.271530
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
InChI
InChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKey
RKAKAVQIMCZXPE-AAQCHOMXSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.52
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
109.56
TPSA
26.3

LogP / Solubility

WLOGP
6.86
MLOGP
6.06
XLogP3
6.8
Consensus LogP
6.57
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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)
0.05

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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