![CAS 151538-79-3 2-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid,dichloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151538-79-3.gif)
CAS RN: 151538-79-3
2-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid,dichloride
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS151538-79-3
- Purity/Analytical Methods: >99.0%
151538-79-3 / 2-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid dichloride
Basic Information
CAS
151538-79-3
Multi CAS
No
Molecular Formula
C14H20Cl2N2O6P2
Molecular Weight
445.200000
Exact Mass
444.017366
SMILES
C1=C[N+](=CC=C1C2=CC=[N+](C=C2)CCP(=O)(O)O)CCP(=O)(O)O.[Cl-].[Cl-]
InChI
InChI=1S/C14H18N2O6P2.2ClH/c17-23(18,19)11-9-15-5-1-13(2-6-15)14-3-7-16(8-4-14)10-12-24(20,21)22;;/h1-8H,9-12H2,(H2-2,17,18,19,20,21,22);2*1H
InChIKey
PZYQWVWYKLGFIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
4
Molar refractivity
86.09
TPSA
122.82
LogP / Solubility
WLOGP
-5.71
MLOGP
-4.99
XLogP3
-5.71
Consensus LogP
-5.47
Log S (ESOL)
1.12
Class (ESOL)
Highly soluble
Log S (Ali)
0.91
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.34
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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