CAS RN: 2107273-72-1
N-(m-PEG4)-N’-(4-hydroxycyclohexyl-1-amido-PEG4)-Cy5
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251114 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2107273-72-1
- Purity/Analytical Methods: >99.0%
2107273-72-1 / N-(4-hydroxycyclohexyl)-3-[2-[2-[2-[2-[(2E)-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide chloride
Basic Information
CAS
2107273-72-1
Multi CAS
No
Molecular Formula
C51H76ClN3O10
Molecular Weight
926.600000
Exact Mass
925.521923
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/3\C(C4=CC=CC=C4N3CCOCCOCCOCCOCCC(=O)NC5CCC(CC5)O)(C)C)CCOCCOCCOCCOC)C.[Cl-]
InChI
InChI=1S/C51H75N3O10.ClH/c1-50(2)43-13-9-11-15-45(43)53(24-27-59-32-35-63-38-37-61-30-29-57-5)47(50)17-7-6-8-18-48-51(3,4)44-14-10-12-16-46(44)54(48)25-28-60-33-36-64-40-39-62-34-31-58-26-23-49(56)52-41-19-21-42(55)22-20-41;/h6-18,41-42,55H,19-40H2,1-5H3;1H
InChIKey
JFQMYTOWRSXERF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
31
H-bond acceptors
11
H-bond donors
2
Molar refractivity
251.07
TPSA
129.42
LogP / Solubility
WLOGP
3.43
MLOGP
3.11
XLogP3
3.43
Consensus LogP
3.32
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.25
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)
-5.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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