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CAS 234075-45-7 Phen Green SK diacetate molecular structure lightbox
CAS RN: 234075-45-7

Phen Green SK diacetate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260611 1mg In stock Shandong Inquiry
  • Product code: starshine_CAS234075-45-7
  • Purity/Analytical Methods: >99.0%
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234075-45-7 / [6'-acetyloxy-2',7'-dichloro-3-oxo-5-(1,10-phenanthrolin-5-ylcarbamoyl)spiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

Standard CAS: 234075-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
234075-45-7
Multi CAS
No
Molecular Formula
C37H21Cl2N3O8
Molecular Weight
706.500000
Exact Mass
705.070570
SMILES
CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=C(C=C(C=C5)C(=O)NC6=C7C=CC=NC7=C8C(=C6)C=CC=N8)C(=O)O4)Cl)OC(=O)C)Cl
InChI
InChI=1S/C37H21Cl2N3O8/c1-17(43)47-31-15-29-24(13-26(31)38)37(25-14-27(39)32(48-18(2)44)16-30(25)49-29)23-8-7-20(11-22(23)36(46)50-37)35(45)42-28-12-19-5-3-9-40-33(19)34-21(28)6-4-10-41-34/h3-16H,1-2H3,(H,42,45)
InChIKey
INOXUAMBIQQWOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
32
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
1
Molar refractivity
182.33
TPSA
143.01

LogP / Solubility

WLOGP
7.76
MLOGP
6.89
XLogP3
6.3
Consensus LogP
6.98
Log S (ESOL)
-9.32
Class (ESOL)
Insoluble
Log S (Ali)
-10.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.17
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)
-1.52

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
7.5

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