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CAS 113394-23-3 6-JOE SE molecular structure lightbox
CAS RN: 113394-23-3

6-JOE SE

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Batchno.20260617 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS113394-23-3
  • Purity/Analytical Methods: >99.0%
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113394-23-3 / (2,5-dioxopyrrolidin-1-yl) 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

6-JOE SE | 6-JOE, SE | 6-Carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein N-hydroxysuccinimide ester

Standard CAS: 113394-23-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113394-23-3
Multi CAS
No
Molecular Formula
C27H17Cl2NO11
Molecular Weight
602.300000
Exact Mass
601.017866
SMILES
COC1=C(C(=C2C(=C1)C3(C4=CC(=C(C(=C4O2)Cl)O)OC)C5=C(C=CC(=C5)C(=O)ON6C(=O)CCC6=O)C(=O)O3)Cl)O
InChI
InChI=1S/C27H17Cl2NO11/c1-37-15-8-13-23(19(28)21(15)33)39-24-14(9-16(38-2)22(34)20(24)29)27(13)12-7-10(3-4-11(12)26(36)40-27)25(35)41-30-17(31)5-6-18(30)32/h3-4,7-9,33-34H,5-6H2,1-2H3
InChIKey
UUVBVONAGUSCCH-UHFFFAOYSA-N
Synonyms
6-JOE SE 6-JOE, SE 6-Carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein N-hydroxysuccinimide ester (2,5-dioxopyrrolidin-1-yl) 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate MFCD01311845

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
2
Molar refractivity
137.65
TPSA
158.13

LogP / Solubility

WLOGP
4.21
MLOGP
3.75
XLogP3
3.6
Consensus LogP
3.85
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
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)
-3.4

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
6.5

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