CAS RN: 60793-01-3
2-HEXADECANOYLTHIO-1-ETHYLPHOSPHORYLCHOLINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS60793-01-3
- Purity/Analytical Methods: >99.0%
60793-01-3 / 2-hexadecanoylsulfanylethyl 2-(trimethylazaniumyl)ethyl phosphate
Basic Information
CAS
60793-01-3
Multi CAS
Yes
Molecular Formula
C23H48NO5PS
Molecular Weight
481.700000
Exact Mass
481.299082
InChI
InChI=1S/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22-21-29-30(26,27)28-20-19-24(2,3)4/h5-22H2,1-4H3
InChIKey
BDPQVGIMLZYZQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.96
Rotatable bonds
22
H-bond acceptors
6
Molar refractivity
130.19
TPSA
75.66
LogP / Solubility
WLOGP
5.94
MLOGP
5.26
XLogP3
6.7
Consensus LogP
5.97
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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