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CAS 1332653-99-2 (5-((3,4-Dihydroquinolin-1(2H)-yl)methyl)-2-fluorophenyl)boronic acid molecular structure lightbox
CAS RN: 1332653-99-2

(5-((3,4-Dihydroquinolin-1(2H)-yl)methyl)-2-fluorophenyl)boronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250112 250mg In stock Shanghai Inquiry
  • Product code: LIND905319
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1332653-99-2 / [5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-fluorophenyl]boronic acid

Standard CAS: 1332653-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332653-99-2
Multi CAS
No
Molecular Formula
C16H17BFNO2
Molecular Weight
285.100000
Exact Mass
285.133637
SMILES
B(C1=C(C=CC(=C1)CN2CCCC3=CC=CC=C32)F)(O)O
InChI
InChI=1S/C16H17BFNO2/c18-15-8-7-12(10-14(15)17(20)21)11-19-9-3-5-13-4-1-2-6-16(13)19/h1-2,4,6-8,10,20-21H,3,5,9,11H2
InChIKey
IBGVVPMWQGPQCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.04
TPSA
43.7

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.46
Consensus LogP
1.4
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42

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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