CAS RN: 383907-33-3
L-α-phosphatidylinositol (Liver, Bovine) (sodiuM salt)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS383907-33-3
- Purity/Analytical Methods: >99.0%
383907-33-3 / sodium [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
Basic Information
CAS
383907-33-3
Multi CAS
Yes
Molecular Formula
C47H82NAO13P
Molecular Weight
909.100000
Exact Mass
908.539074
InChI
InChI=1S/C47H83O13P.Na/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56);/q;+1/p-1/b13-11-,19-17-,24-22-,30-28-;/t39-,42?,43-,44?,45?,46?,47?;/m1./s1
InChIKey
NHSOICFDOXKHEC-RLELAUCMSA-M
Computed Properties
Structural Parameters
Heavy atom count
62
Fraction Csp3
0.79
Rotatable bonds
38
H-bond acceptors
13
H-bond donors
5
Molar refractivity
237.25
TPSA
212.34
LogP / Solubility
WLOGP
5.54
MLOGP
4.96
XLogP3
5.54
Consensus LogP
5.35
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-11.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.73
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-4.33
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
7
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