![CAS 144735-79-5 1,2-distearoyl-sn-glycero-3-phosphoethanolamine–N-[3-(2-pyridyldithio)propionate] (sodium salt) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/144735-79-5.gif)
CAS RN: 144735-79-5
1,2-distearoyl-sn-glycero-3-phosphoethanolamine–N-[3-(2-pyridyldithio)propionate] (sodium salt)
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS144735-79-5
- Purity/Analytical Methods: >99.0%
144735-79-5 / disodium;2-[2-[2,3-di(octadecanoyloxy)propoxy-oxidophosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoate
Basic Information
CAS
144735-79-5
Multi CAS
No
Molecular Formula
C49H87N2Na2O10PS2
Molecular Weight
1005.300000
Exact Mass
1004.533515
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(CSSC1=CC=CC=N1)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC.[Na+].[Na+]
InChI
InChI=1S/C49H89N2O10PS2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-47(52)58-41-44(61-48(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-60-62(56,57)59-40-39-50-45(49(54)55)43-63-64-46-35-33-34-38-51-46;;/h33-35,38,44-45,50H,3-32,36-37,39-43H2,1-2H3,(H,54,55)(H,56,57);;/q;2*+1/p-2
InChIKey
YTPQSMSJANVMQW-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
6
Fraction Csp3
0.84
Rotatable bonds
48
H-bond acceptors
14
H-bond donors
1
Molar refractivity
258.79
TPSA
176.24
LogP / Solubility
WLOGP
6.02
MLOGP
5.39
XLogP3
6.02
Consensus LogP
5.81
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-12.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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