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CAS 1448987-84-5 Pinacol 3-fluoro-4 – (ethylurea) phenylboronic acid molecular structure lightbox
CAS RN: 1448987-84-5

Pinacol 3-fluoro-4 – (ethylurea) phenylboronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260302 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINP905474
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1448987-84-5 / 1-ethyl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Standard CAS: 1448987-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448987-84-5
Multi CAS
No
Molecular Formula
C15H22BFN2O3
Molecular Weight
308.160000
Exact Mass
308.170751
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)NC(=O)NCC)F
InChI
InChI=1S/C15H22BFN2O3/c1-6-18-13(20)19-12-8-7-10(9-11(12)17)16-21-14(2,3)15(4,5)22-16/h7-9H,6H2,1-5H3,(H2,18,19,20)
InChIKey
UIEHVDUTOMHSRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.81
TPSA
59.59

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.99

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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