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CAS 128201-89-8 4-[[(5Z,8Z,11Z,14Z)-1-OXO-5,8,11,14-EICOSATETRAENYL]AMINO]BUTANOIC ACID molecular structure lightbox
CAS RN: 128201-89-8

4-[[(5Z,8Z,11Z,14Z)-1-OXO-5,8,11,14-EICOSATETRAENYL]AMINO]BUTANOIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250123 5mg / 25mg / 100mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS128201-89-8
  • Purity/Analytical Methods: >99.0%
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128201-89-8 / 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid

Standard CAS: 128201-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128201-89-8
Multi CAS
No
Molecular Formula
C24H39NO3
Molecular Weight
389.600000
Exact Mass
389.292994
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O
InChI
InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/b7-6-,10-9-,13-12-,16-15-
InChIKey
JKUDIEXTAYKJNX-DOFZRALJSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.58
Rotatable bonds
18
H-bond acceptors
2
H-bond donors
2
Molar refractivity
118.28
TPSA
66.4

LogP / Solubility

WLOGP
6.11
MLOGP
5.4
XLogP3
5.9
Consensus LogP
5.8
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.76

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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