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CAS 756894-33-4 ethyl (Z)-2-acetamidonona-2,8-dienoate, 97%(HPLC) molecular structure lightbox
CAS RN: 756894-33-4

ethyl (Z)-2-acetamidonona-2,8-dienoate, 97%(HPLC)

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Batchno.20250226 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINZ926811
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756894-33-4 / ethyl (2Z)-2-acetamidonona-2,8-dienoate

Standard CAS: 756894-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
756894-33-4
Multi CAS
No
Molecular Formula
C13H21NO3
Molecular Weight
239.310000
Exact Mass
239.152144
InChI
InChI=1S/C13H21NO3/c1-4-6-7-8-9-10-12(14-11(3)15)13(16)17-5-2/h4,10H,1,5-9H2,2-3H3,(H,14,15)/b12-10-
InChIKey
KBXLUSXNVUGOJQ-BENRWUELSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.2
TPSA
55.4

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.8
Consensus LogP
2.39
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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