CAS RN: 1799506-06-1
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250126 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1799506-06-1
- Purity/Analytical Methods: >99.0%
1799506-06-1 / (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
1799506-06-1
Multi CAS
No
Molecular Formula
C38H59ClN4O9S
Molecular Weight
783.400000
Exact Mass
782.369128
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCCCCCCl)O
InChI
InChI=1S/C38H59ClN4O9S/c1-28-34(53-27-41-28)30-11-9-29(10-12-30)24-40-36(46)32-23-31(44)25-43(32)37(47)35(38(2,3)4)42-33(45)26-52-22-21-51-20-19-50-18-17-49-16-15-48-14-8-6-5-7-13-39/h9-12,27,31-32,35,44H,5-8,13-26H2,1-4H3,(H,40,46)(H,42,45)/t31-,32+,35-/m1/s1
InChIKey
ADYHVGXLTSRLTE-MEEYNGGZSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
11
Fraction Csp3
0.68
Rotatable bonds
26
H-bond acceptors
11
H-bond donors
3
Molar refractivity
204.93
TPSA
157.78
LogP / Solubility
WLOGP
4.11
MLOGP
3.69
XLogP3
3.6
Consensus LogP
3.8
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.58
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
5.5
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