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CAS 910482-46-1 CY5.5 NHS ESTER molecular structure lightbox
CAS RN: 910482-46-1

CY5.5 NHS ESTER

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Batchno.20251004 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS910482-46-1
  • Purity/Analytical Methods: >99.0%
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910482-46-1 / (2,5-dioxopyrrolidin-1-yl) 6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride

Standard CAS: 910482-46-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
910482-46-1
Multi CAS
Yes
Molecular Formula
C44H46CLN3O4
Molecular Weight
716.300000
Exact Mass
715.317685
InChI
InChI=1S/C45H47N3O16S4.3K/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);;;/q;3*+1/p-3
InChIKey
PLNVPANOTGFOKU-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
204.16
TPSA
69.93

LogP / Solubility

WLOGP
5.96
MLOGP
5.31
XLogP3
5.96
Consensus LogP
5.74
Log S (ESOL)
-7.66
Class (ESOL)
Insoluble
Log S (Ali)
-9.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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