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CAS 731762-03-1 6′-Chloro-1’H-spiro[piperidine-4,2′-quinazolin]-4′(3’H)-one molecular structure lightbox
CAS RN: 731762-03-1

6′-Chloro-1’H-spiro[piperidine-4,2′-quinazolin]-4′(3’H)-one

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  • Product code: starshine_CAS731762-03-1
  • Purity/Analytical Methods: >99.0%
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731762-03-1 / 6-chlorospiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

Standard CAS: 731762-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
731762-03-1
Multi CAS
No
Molecular Formula
C12H14CLN3O
Molecular Weight
251.710000
Exact Mass
251.082540
InChI
InChI=1S/C12H14ClN3O/c13-8-1-2-10-9(7-8)11(17)16-12(15-10)3-5-14-6-4-12/h1-2,7,14-15H,3-6H2,(H,16,17)
InChIKey
NLHBAYGLPGIPCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
3
H-bond donors
3
Molar refractivity
67.38
TPSA
53.16

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.6
Consensus LogP
1.52
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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