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CAS 799293-93-9 N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanecarboxamide molecular structure lightbox
CAS RN: 799293-93-9

N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanecarboxamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS799293-93-9
  • Purity/Analytical Methods: >99.0%
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799293-93-9 / N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanecarboxamide

Standard CAS: 799293-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
799293-93-9
Multi CAS
No
Molecular Formula
BC18H26NO3
Molecular Weight
315.200000
Exact Mass
315.200574
InChI
InChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)14-9-11-15(12-10-14)20-16(21)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3,(H,20,21)
InChIKey
DKUBMABYGZOVHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.75
TPSA
47.56

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3.11
Consensus LogP
2.99
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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