CAS RN: 956579-01-4
IRDye 800 NHS
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS956579-01-4
- Purity/Analytical Methods: >99.0%
956579-01-4 / trisodium;(2Z)-2-[(2Z)-2-[3-[(Z)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
Basic Information
CAS
956579-01-4
Multi CAS
Yes
Molecular Formula
C50H54N3NA3O17S4
Molecular Weight
1166.200000
Exact Mass
1165.202915
InChI
InChI=1S/C50H57N3O17S4.3Na/c1-49(2)39-31-37(73(63,64)65)20-22-41(39)51(28-7-5-6-13-47(56)70-53-45(54)26-27-46(53)55)43(49)24-14-33-11-10-12-34(48(33)69-35-16-18-36(19-17-35)72(60,61)62)15-25-44-50(3,4)40-32-38(74(66,67)68)21-23-42(40)52(44)29-8-9-30-71(57,58)59;;;/h14-25,31-32H,5-13,26-30H2,1-4H3,(H3-,57,58,59,60,61,62,63,64,65,66,67,68);;;/q;3*+1/p-3
InChIKey
PBPMREYPAOZRBU-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
77
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
20
H-bond acceptors
18
Molar refractivity
262.66
TPSA
307.96
LogP / Solubility
WLOGP
-3.04
MLOGP
-2.56
XLogP3
-3.04
Consensus LogP
-2.88
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.99
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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