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CAS 158573-58-1 Bis-pentafluorophenyl diglycolic acid, 2,2-Oxydiacetic acid bis-pentafluorophenyl ester molecular structure lightbox
CAS RN: 158573-58-1

Bis-pentafluorophenyl diglycolic acid, 2,2-Oxydiacetic acid bis-pentafluorophenyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250128 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS158573-58-1
  • Purity/Analytical Methods: >99.0%
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158573-58-1 / (2,3,4,5,6-pentafluorophenyl) 2-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]acetate

Standard CAS: 158573-58-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158573-58-1
Multi CAS
No
Molecular Formula
C16H4F10O5
Molecular Weight
466.180000
Exact Mass
465.989905
SMILES
C(C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)OCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C16H4F10O5/c17-5-7(19)11(23)15(12(24)8(5)20)30-3(27)1-29-2-4(28)31-16-13(25)9(21)6(18)10(22)14(16)26/h1-2H2
InChIKey
VNIBHSPJYBFDMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
74.55
TPSA
61.83

LogP / Solubility

WLOGP
3.61
MLOGP
3.2
XLogP3
4
Consensus LogP
3.6
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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