![CAS 2055646-22-3 Propanoic acid, 3-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]-, 2,5-dioxo-1-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055646-22-3.png)
CAS RN: 2055646-22-3
Propanoic acid, 3-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]-, 2,5-dioxo-1-pyrrolidinyl ester
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2055646-22-3
- Purity/Analytical Methods: >99.0%
2055646-22-3 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2055646-22-3
Multi CAS
No
Molecular Formula
C22H27N5O8
Molecular Weight
489.500000
Exact Mass
489.185963
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C22H27N5O8/c1-16-23-25-22(26-24-16)17-2-4-18(5-3-17)34-15-14-33-13-12-32-11-10-31-9-8-21(30)35-27-19(28)6-7-20(27)29/h2-5H,6-15H2,1H3
InChIKey
CYLFEFAGRGLQHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
15
H-bond acceptors
12
Molar refractivity
117.54
TPSA
152.16
LogP / Solubility
WLOGP
0.67
MLOGP
0.62
XLogP3
-0.9
Consensus LogP
0.13
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.23
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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![CAS 2055722-84-2 Thieno[3,2-b]thiophene-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055722-84-2.png)
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