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CAS 2183440-58-4 Sulfo-Cy5.5 maleimide molecular structure lightbox
CAS RN: 2183440-58-4

Sulfo-Cy5.5 maleimide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2183440-58-4
  • Purity/Analytical Methods: >99.0%
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2183440-58-4 / Sulfo-Cy5.5 maleimide

Standard CAS: 2183440-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2183440-58-4
Multi CAS
No
Molecular Formula
C46H48KN4O15S4
Molecular Weight
1064.300000
Exact Mass
1063.163608
SMILES
CC1(C(=[N+](C2=C1C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)[O-])C)C=CC=CC=C4C(C5=C(N4CCCCCC(=O)NCCN6C(=O)C=CC6=O)C=CC7=C5C=C(C=C7S(=O)(=O)O)S(=O)(=O)O)(C)C)C.[K]
InChI
InChI=1S/C46H48N4O15S4.K/c1-45(2)38(48(5)34-17-15-30-32(43(34)45)24-28(66(54,55)56)26-36(30)68(60,61)62)12-8-6-9-13-39-46(3,4)44-33-25-29(67(57,58)59)27-37(69(63,64)65)31(33)16-18-35(44)49(39)22-11-7-10-14-40(51)47-21-23-50-41(52)19-20-42(50)53;/h6,8-9,12-13,15-20,24-27H,7,10-11,14,21-23H2,1-5H3,(H4-,47,51,54,55,56,57,58,59,60,61,62,63,64,65);
InChIKey
GYKQSSVYDLRLQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
20
Fraction Csp3
0.3
Rotatable bonds
16
H-bond acceptors
13
H-bond donors
4
Molar refractivity
259.01
TPSA
293.04

LogP / Solubility

WLOGP
4.66
MLOGP
4.2
XLogP3
4.66
Consensus LogP
4.51
Log S (ESOL)
-8.53
Class (ESOL)
Insoluble
Log S (Ali)
-11.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.36
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)
-5.9

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
6

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