CAS RN: 556797-16-1
Macitentan (n-butyl analogue)
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.20260208 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS556797-16-1
- Purity/Analytical Methods: >99.0%
556797-16-1 / N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]butane-1-sulfonamide
Basic Information
CAS
556797-16-1
Multi CAS
No
Molecular Formula
C20H21BR2N5O4S
Molecular Weight
587.300000
Exact Mass
586.966050
InChI
InChI=1S/C20H21Br2N5O4S/c1-2-3-10-32(28,29)27-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)30-8-9-31-20-23-11-16(22)12-24-20/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,26,27)
InChIKey
OZBDTKLWBSATSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
1
Molar refractivity
128.21
TPSA
116.19
LogP / Solubility
WLOGP
4.46
MLOGP
3.97
XLogP3
4.3
Consensus LogP
4.24
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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