![CAS 2244452-09-1 Acetic acid, 2-[[4-[(1S)-1-[[(4,5-dichloro-1,6-dimethyl-1H-indol-2-yl)carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2244452-09-1.gif)
CAS RN: 2244452-09-1
Acetic acid, 2-[[4-[(1S)-1-[[(4,5-dichloro-1,6-dimethyl-1H-indol-2-yl)carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl]-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251202 | 2mg | Out of stock | Inquiry |
- Product code: starshine_CAS2244452-09-1
- Purity/Analytical Methods: >99.0%
2244452-09-1 / 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid
Basic Information
CAS
2244452-09-1
Multi CAS
No
Molecular Formula
C21H20Cl2N2O6S
Molecular Weight
499.400000
Exact Mass
498.041913
SMILES
CC1=CC2=C(C=C(N2C)C(=O)N[C@H](CO)C3=CC=C(C=C3)S(=O)(=O)CC(=O)O)C(=C1Cl)Cl
InChI
InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
InChIKey
CJEJFFCPVBZSIE-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
121.1
TPSA
125.7
LogP / Solubility
WLOGP
3.12
MLOGP
2.78
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 2244532-65-6 (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-fluoro-1H-indol-3-yl)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2244532-65-6.gif)
