CAS RN: 1160515-53-6
Bosentan Related Compound 4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250624 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1160515-53-6
- Purity/Analytical Methods: >99.0%
1160515-53-6 / 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate
O-Acetyl Bosentan | 2-((6-((4-(tert-butyl)phenyl)sulfonamido)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)oxy)ethyl acetate | O-Acetyl Bosentan (2-((6-((4-(tert-butyl)phenyl)sulfonamido)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)oxy)ethyl acetate)
Basic Information
CAS
1160515-53-6
Multi CAS
No
Molecular Formula
C29H31N5O7S
Molecular Weight
593.700000
Exact Mass
593.194420
SMILES
CC(=O)OCCOC1=NC(=NC(=C1OC2=CC=CC=C2OC)NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C)C4=NC=CC=N4
InChI
InChI=1S/C29H31N5O7S/c1-19(35)39-17-18-40-28-24(41-23-10-7-6-9-22(23)38-5)25(32-27(33-28)26-30-15-8-16-31-26)34-42(36,37)21-13-11-20(12-14-21)29(2,3)4/h6-16H,17-18H2,1-5H3,(H,32,33,34)
InChIKey
DVUCWXZEHDZSTQ-UHFFFAOYSA-N
Synonyms
O-Acetyl Bosentan
2-((6-((4-(tert-butyl)phenyl)sulfonamido)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)oxy)ethyl acetate
O-Acetyl Bosentan (2-((6-((4-(tert-butyl)phenyl)sulfonamido)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)oxy)ethyl acetate)
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
1
Molar refractivity
154.2
TPSA
151.72
LogP / Solubility
WLOGP
4.77
MLOGP
4.25
XLogP3
4.4
Consensus LogP
4.47
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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