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CAS 957061-09-5 2-(2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl) phthalimide molecular structure lightbox
CAS RN: 957061-09-5

2-(2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl) phthalimide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS957061-09-5
  • Purity/Analytical Methods: >99.0%
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957061-09-5 / 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]isoindole-1,3-dione

Standard CAS: 957061-09-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
957061-09-5
Multi CAS
Yes
Molecular Formula
BC22H24NO5
Molecular Weight
393.200000
Exact Mass
393.174753
InChI
InChI=1S/C22H24BNO5/c1-21(2)22(3,4)29-23(28-21)15-9-11-16(12-10-15)27-14-13-24-19(25)17-7-5-6-8-18(17)20(24)26/h5-12H,13-14H2,1-4H3
InChIKey
KTVTYHREIHAMSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
109.46
TPSA
65.07

LogP / Solubility

WLOGP
2.66
MLOGP
2.36
XLogP3
2.66
Consensus LogP
2.56
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

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
3

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