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CAS 850567-45-2 3-(CYCLOPENTYLAMINOCARBONYL)PHENYLBORONIC ACID, NEOPENTYL GLYCOL ESTER molecular structure lightbox
CAS RN: 850567-45-2

3-(CYCLOPENTYLAMINOCARBONYL)PHENYLBORONIC ACID, NEOPENTYL GLYCOL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS850567-45-2
  • Purity/Analytical Methods: >99.0%
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850567-45-2 / N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide

Standard CAS: 850567-45-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850567-45-2
Multi CAS
Yes
Molecular Formula
BC17H24NO3
Molecular Weight
301.200000
Exact Mass
301.184924
InChI
InChI=1S/C17H24BNO3/c1-17(2)11-21-18(22-12-17)14-7-5-6-13(10-14)16(20)19-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
InChIKey
MHKAPNIFTSTPDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.24
TPSA
47.56

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
2.13
Consensus LogP
2.05
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-3.05

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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