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CAS 229021-64-1 ACPA molecular structure lightbox
CAS RN: 229021-64-1

ACPA

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Batchno.20250306 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS229021-64-1
  • Purity/Analytical Methods: >99.0%
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229021-64-1 / N-cyclopropylicosa-5,8,11,14-tetraenamide

Standard CAS: 229021-64-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229021-64-1
Multi CAS
No
Molecular Formula
C23H37NO
Molecular Weight
343.500000
Exact Mass
343.287515
SMILES
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1CC1
InChI
InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-22-20-21-22/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,24,25)/b7-6-,10-9-,13-12-,16-15-
InChIKey
GLGAUBPACOBAMV-DOFZRALJSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.61
Rotatable bonds
15
H-bond acceptors
1
H-bond donors
1
Molar refractivity
109.57
TPSA
29.1

LogP / Solubility

WLOGP
6.41
MLOGP
5.66
XLogP3
6.6
Consensus LogP
6.22
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
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
No
Log Kp (skin permeation)
-0.26

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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