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CAS 1431148-26-3 Cyanine 5 Tyramide molecular structure lightbox
CAS RN: 1431148-26-3

Cyanine 5 Tyramide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250724 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1431148-26-3
  • Purity/Analytical Methods: >99.0%
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1431148-26-3 / 1-ethyl-2-[5-[1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

Standard CAS: 1431148-26-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1431148-26-3
Multi CAS
No
Molecular Formula
C41H49N3O8S2
Molecular Weight
776.000000
Exact Mass
775.296108
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCCC5=CC=C(C=C5)O)(C)C
InChI
InChI=1S/C41H49N3O8S2/c1-6-43-35-22-20-31(53(47,48)49)27-33(35)40(2,3)37(43)13-9-7-10-14-38-41(4,5)34-28-32(54(50,51)52)21-23-36(34)44(38)26-12-8-11-15-39(46)42-25-24-29-16-18-30(45)19-17-29/h7,9-10,13-14,16-23,27-28H,6,8,11-12,15,24-26H2,1-5H3,(H3-,42,45,46,47,48,49,50,51,52)
InChIKey
NHSJCIBSNKLAMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
3
Molar refractivity
209.18
TPSA
167.15

LogP / Solubility

WLOGP
6.65
MLOGP
5.92
XLogP3
5.9
Consensus LogP
6.16
Log S (ESOL)
-8.1
Class (ESOL)
Insoluble
Log S (Ali)
-10.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.03
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)
-2.73

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

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