CAS RN: 1187856-49-0
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Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260513 | 1mg / 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1187856-49-0
- Purity/Analytical Methods: >99.0%
1187856-49-0 / 2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
Ralinepag | APD-811 | APD811
Basic Information
CAS
1187856-49-0
Multi CAS
No
Molecular Formula
C23H26ClNO5
Molecular Weight
431.900000
Exact Mass
431.149951
SMILES
C1CC(CCC1COCC(=O)O)COC(=O)N(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)
InChIKey
NPDKXVKJRHPDQT-UHFFFAOYSA-N
Synonyms
Ralinepag
APD-811
APD811
CQY12ZJN6E
2-((trans-4-((((4-Chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetic acid
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
115.28
TPSA
76.07
LogP / Solubility
WLOGP
5.52
MLOGP
4.89
XLogP3
5
Consensus LogP
5.14
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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