CAS RN: 474923-39-2
1,2-DipalMitoyl-sn-Glycero-3-Phosphothioethanol (SodiuM Salt)
Product Availability
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6 package records4 with current stock2 grade groups
- Product code: starshine_CAS474923-39-2
- Purity/Analytical Methods: >99.0%
474923-39-2 / sodium [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-sulfanylethyl phosphate
Basic Information
CAS
474923-39-2
Multi CAS
Yes
Molecular Formula
C37H72NAO8PS
Molecular Weight
731.000000
Exact Mass
730.458322
InChI
InChI=1S/C37H73O8PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(38)42-33-35(34-44-46(40,41)43-31-32-47)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35,47H,3-34H2,1-2H3,(H,40,41);/q;+1/p-1/t35-;/m1./s1
InChIKey
AKETWRINAWSUQU-RUQJKXHKSA-M
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.95
Rotatable bonds
37
H-bond acceptors
9
H-bond donors
1
Molar refractivity
194.83
TPSA
111.19
LogP / Solubility
WLOGP
7.84
MLOGP
6.96
XLogP3
7.84
Consensus LogP
7.55
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-11.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.36
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
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
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