CAS RN: 892156-28-4
ATTO 425-NHS ESTER
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS892156-28-4
- Purity/Analytical Methods: >99.0%
892156-28-4 / ethyl 9-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate
Basic Information
CAS
892156-28-4
Multi CAS
No
Molecular Formula
C26H30N2O8
Molecular Weight
498.500000
Exact Mass
498.200216
InChI
InChI=1S/C26H30N2O8/c1-5-34-24(32)18-12-16-11-17-15(2)14-26(3,4)27(19(17)13-20(16)35-25(18)33)10-6-7-23(31)36-28-21(29)8-9-22(28)30/h11-13,15H,5-10,14H2,1-4H3
InChIKey
PUEQEMDTFPYCDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
9
Molar refractivity
129.31
TPSA
123.43
LogP / Solubility
WLOGP
3.45
MLOGP
3.07
XLogP3
3.1
Consensus LogP
3.21
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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