CAS RN: 442912-55-2
Cy5.5-SE
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- Product code: starshine_CAS442912-55-2
- Purity/Analytical Methods: >99.0%
442912-55-2 / (2Z)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
Basic Information
CAS
442912-55-2
Multi CAS
Yes
Molecular Formula
C45H47N3O16S4
Molecular Weight
1014.100000
Exact Mass
1013.183917
InChI
InChI=1S/C45H47N3O16S4/c1-6-46-33-18-16-29-31(23-27(65(52,53)54)25-35(29)67(58,59)60)42(33)44(2,3)37(46)13-9-7-10-14-38-45(4,5)43-32-24-28(66(55,56)57)26-36(68(61,62)63)30(32)17-19-34(43)47(38)22-12-8-11-15-41(51)64-48-39(49)20-21-40(48)50/h7,9-10,13-14,16-19,23-26H,6,8,11-12,15,20-22H2,1-5H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63)
InChIKey
DOMDXTIMIZCSNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
20
Fraction Csp3
0.33
Rotatable bonds
15
H-bond acceptors
14
H-bond donors
3
Molar refractivity
246.18
TPSA
290.24
LogP / Solubility
WLOGP
6
MLOGP
5.37
XLogP3
4
Consensus LogP
5.12
Log S (ESOL)
-9.13
Class (ESOL)
Insoluble
Log S (Ali)
-12.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.03
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)
-4.65
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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