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CAS 53890-44-1 1-methyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione molecular structure lightbox
CAS RN: 53890-44-1

1-methyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione

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  • Product code: starshine_CAS53890-44-1
  • Purity/Analytical Methods: >99.0%
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53890-44-1 / 1-methylpyrido[2,3-d][1,3]oxazine-2,4-dione

Standard CAS: 53890-44-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53890-44-1
Multi CAS
Yes
Molecular Formula
C8H6N2O3
Molecular Weight
178.140000
Exact Mass
178.037842
InChI
InChI=1S/C8H6N2O3/c1-10-6-5(3-2-4-9-6)7(11)13-8(10)12/h2-4H,1H3
InChIKey
LZKPUOAYCKXVLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.12
H-bond acceptors
5
Molar refractivity
45.52
TPSA
65.1

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.1
XLogP3
0.5
Consensus LogP
0.1
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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