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CAS 22059-60-5 Disopyramid phosphate molecular structure lightbox
CAS RN: 22059-60-5

Disopyramid phosphate

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  • Product code: starshine_CAS22059-60-5
  • Purity/Analytical Methods: >99.0%
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22059-60-5 / 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;phosphoric acid

Standard CAS: 22059-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22059-60-5
Multi CAS
No
Molecular Formula
C21H32N3O5P
Molecular Weight
437.500000
Exact Mass
437.207958
SMILES
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O
InChI
InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)
InChIKey
CGDDQFMPGMYYQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
116.51
TPSA
136.98

LogP / Solubility

WLOGP
2.43
MLOGP
2.17
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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