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CAS 56995-20-1 Flupirtine molecular structure lightbox
CAS RN: 56995-20-1

Flupirtine

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6 package records6 with current stock2 grade groups
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  • Product code: starshine_CAS56995-20-1
  • Purity/Analytical Methods: >99.0%
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56995-20-1 / ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate

Standard CAS: 56995-20-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56995-20-1
Multi CAS
Yes
Molecular Formula
C15FH17N4O2
Molecular Weight
304.320000
Exact Mass
304.133554
InChI
InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
InChIKey
JUUFBMODXQKSTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
83.02
TPSA
89.27

LogP / Solubility

WLOGP
2.98
MLOGP
2.64
XLogP3
2.4
Consensus LogP
2.67
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

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

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