CAS RN: 150347-58-3

5(6)-CARBOXYNAPHTHOFLUORESCEIN N-SUCCINIMIDYL ESTER

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  • Product code: starshine_CAS150347-58-3
  • Purity/Analytical Methods: >99.0%
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150347-58-3 / 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid

Standard CAS: 150347-58-3 Multi CAS: No

Basic Information

CAS
150347-58-3
Multi CAS
No
Molecular Formula
C33H19NO9
Molecular Weight
573.500000
Exact Mass
573.105981
SMILES
C1CC(=O)N(C1=O)OC(=O)C2=CC(=C(C=C2)C3=C4C=CC5=CC(=O)C=CC5=C4OC6=C3C=CC7=C6C=CC(=C7)O)C(=O)O
InChI
InChI=1S/C33H19NO9/c35-19-4-9-21-16(13-19)1-7-24-29(25-8-2-17-14-20(36)5-10-22(17)31(25)42-30(21)24)23-6-3-18(15-26(23)32(39)40)33(41)43-34-27(37)11-12-28(34)38/h1-10,13-15,35H,11-12H2,(H,39,40)
InChIKey
PIRMFVCZCOSFPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
28
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
155.56
TPSA
151.42

LogP / Solubility

WLOGP
5.54
MLOGP
4.92
XLogP3
3
Consensus LogP
4.49
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.47
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)
-2.28

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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