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CAS 251102-88-2 Cy5.5 Acid(mono SO3) molecular structure lightbox
CAS RN: 251102-88-2

Cy5.5 Acid(mono SO3)

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Batchno.20250210 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS251102-88-2
  • Purity/Analytical Methods: >99.0%
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251102-88-2 / 4-[(2E)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

Standard CAS: 251102-88-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
251102-88-2
Multi CAS
Yes
Molecular Formula
C43H48N2O5S
Molecular Weight
704.900000
Exact Mass
704.328394
InChI
InChI=1S/C43H48N2O5S/c1-42(2)37(44(28-14-6-9-23-39(46)47)35-26-24-31-17-10-12-19-33(31)40(35)42)21-7-5-8-22-38-43(3,4)41-34-20-13-11-18-32(34)25-27-36(41)45(38)29-15-16-30-51(48,49)50/h5,7-8,10-13,17-22,24-27H,6,9,14-16,23,28-30H2,1-4H3,(H-,46,47,48,49,50)
InChIKey
OHNKERIUPMLSIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
20
Fraction Csp3
0.35
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
1
Molar refractivity
207.35
TPSA
100.75

LogP / Solubility

WLOGP
9.13
MLOGP
8.1
XLogP3
8.8
Consensus LogP
8.68
Log S (ESOL)
-9.33
Class (ESOL)
Insoluble
Log S (Ali)
-11.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.5
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)
-0.54

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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