CAS RN: 384835-53-4
1,2-dioleoyl-sn-glycero-3-phosphoethanolaMine-N-(biotinyl) (sodiuM salt)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS384835-53-4
- Purity/Analytical Methods: >99.0%
384835-53-4 / 1,2-dioleoyl-sn-glycero-3-phosphoethanolaMine-N-(biotinyl) (sodiuM salt)
Basic Information
CAS
384835-53-4
Multi CAS
Yes
Molecular Formula
C51H92N3NAO10PS
Molecular Weight
993.300000
Exact Mass
992.613874
InChI
InChI=1S/C51H92N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-48(56)61-41-44(64-49(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-63-65(59,60)62-40-39-52-47(55)36-34-33-35-46-50-45(43-66-46)53-51(58)54-50;/h17-20,44-46,50H,3-16,21-43H2,1-2H3,(H,52,55)(H,59,60)(H2,53,54,58);/b19-17-,20-18-;/t44-,45+,46+,50+;/m1./s1
InChIKey
BQZBJHZLJJOUSL-AOAFAMOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Fraction Csp3
0.84
Rotatable bonds
45
H-bond acceptors
10
H-bond donors
4
Molar refractivity
274.19
TPSA
178.59
LogP / Solubility
WLOGP
12.11
MLOGP
10.75
XLogP3
12.11
Consensus LogP
11.66
Log S (ESOL)
-10.66
Class (ESOL)
Insoluble
Log S (Ali)
-16.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.57
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.18
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
6.5
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