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CAS 34049-15-5 1,3-BIS(4-PYRIDINE 1-OXIDE)PROPANE molecular structure lightbox
CAS RN: 34049-15-5

1,3-BIS(4-PYRIDINE 1-OXIDE)PROPANE

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  • Product code: starshine_CAS34049-15-5
  • Purity/Analytical Methods: >99.0%
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34049-15-5 / 1-oxido-4-[3-(1-oxidopyridin-1-ium-4-yl)propyl]pyridin-1-ium

Standard CAS: 34049-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
34049-15-5
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c16-14-8-4-12(5-9-14)2-1-3-13-6-10-15(17)11-7-13/h4-11H,1-3H2
InChIKey
GNJOFEAHBYONMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
62.83
TPSA
53.88

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
0.6
Consensus LogP
0.91
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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