CAS RN: 1350556-83-0
Cy3.5 DiAcid
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.20260504 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1350556-83-0
- Purity/Analytical Methods: >99.0%
1350556-83-0 / 6-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid bromide
Basic Information
CAS
1350556-83-0
Multi CAS
No
Molecular Formula
C43H49BrN2O4
Molecular Weight
737.800000
Exact Mass
736.287570
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)O)/C=C/C=C/4\C(C5=C(N4CCCCCC(=O)O)C=CC6=CC=CC=C65)(C)C)C.[Br-]
InChI
InChI=1S/C43H48N2O4.BrH/c1-42(2)36(44(28-13-5-7-22-38(46)47)34-26-24-30-16-9-11-18-32(30)40(34)42)20-15-21-37-43(3,4)41-33-19-12-10-17-31(33)25-27-35(41)45(37)29-14-6-8-23-39(48)49;/h9-12,15-21,24-27H,5-8,13-14,22-23,28-29H2,1-4H3,(H-,46,47,48,49);1H
InChIKey
SODFRGDRIXXRJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
20
Fraction Csp3
0.37
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
2
Molar refractivity
200.52
TPSA
80.85
LogP / Solubility
WLOGP
6.9
MLOGP
6.14
XLogP3
6.9
Consensus LogP
6.65
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-10.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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