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CAS 847180-48-7 Cy7.5 molecular structure lightbox
CAS RN: 847180-48-7

Cy7.5

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Batchno.20260615 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS847180-48-7
  • Purity/Analytical Methods: >99.0%
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847180-48-7 / (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate

Standard CAS: 847180-48-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
847180-48-7
Multi CAS
Yes
Molecular Formula
C43H46N2O14S4
Molecular Weight
943.100000
Exact Mass
942.183189
InChI
InChI=1S/C43H46N2O14S4/c1-6-44-33-20-18-29-31(23-27(60(48,49)50)25-35(29)62(54,55)56)40(33)42(2,3)37(44)15-11-8-7-9-12-16-38-43(4,5)41-32-24-28(61(51,52)53)26-36(63(57,58)59)30(32)19-21-34(41)45(38)22-14-10-13-17-39(46)47/h7-9,11-12,15-16,18-21,23-26H,6,10,13-14,17,22H2,1-5H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59)
InChIKey
ISGPOTXIUFNEFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
20
Fraction Csp3
0.3
Rotatable bonds
15
H-bond acceptors
11
H-bond donors
4
Molar refractivity
235.78
TPSA
263.86

LogP / Solubility

WLOGP
7.03
MLOGP
6.27
XLogP3
5.2
Consensus LogP
6.17
Log S (ESOL)
-9.36
Class (ESOL)
Insoluble
Log S (Ali)
-12.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.42
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)
-3.48

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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