CAS RN: 525596-66-1
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS525596-66-1
- Purity/Analytical Methods: >99.0%
525596-66-1 / 3-methyl-1-[12-(3-methylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dibromide
Basic Information
CAS
525596-66-1
Multi CAS
No
Molecular Formula
C24H38BR2N2
Molecular Weight
514.400000
Exact Mass
514.138120
InChI
InChI=1S/C24H38N2.2BrH/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKey
NNPBJCAIRCFEFZ-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
13
H-bond acceptors
2
Molar refractivity
108.92
TPSA
7.76
LogP / Solubility
WLOGP
-0.51
MLOGP
-0.41
XLogP3
-0.51
Consensus LogP
-0.48
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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)
-6.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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