CAS RN: 384835-52-3
1,2-dipalMitoyl-sn-glycero-3-phosphoethanolaMine-N-(cap biotinyl) (sodiuM salt)
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS384835-52-3
- Purity/Analytical Methods: >99.0%
384835-52-3 / sodium 2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
Basic Information
CAS
384835-52-3
Multi CAS
Yes
Molecular Formula
C53H98N4NAO11PS
Molecular Weight
1053.400000
Exact Mass
1052.658812
InChI
InChI=1S/C53H99N4O11PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-50(60)65-42-45(68-51(61)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2)43-67-69(63,64)66-41-40-55-49(59)35-28-27-33-39-54-48(58)36-32-31-34-47-52-46(44-70-47)56-53(62)57-52;/h45-47,52H,3-44H2,1-2H3,(H,54,58)(H,55,59)(H,63,64)(H2,56,57,62);/q;+1/p-1/t45-,46+,47+,52+;/m1./s1
InChIKey
HLOYGXYDOICSBP-OHXMQTJZSA-M
Computed Properties
Structural Parameters
Heavy atom count
71
Fraction Csp3
0.91
Rotatable bonds
49
H-bond acceptors
12
H-bond donors
4
Molar refractivity
279.42
TPSA
210.52
LogP / Solubility
WLOGP
8.43
MLOGP
7.52
XLogP3
8.43
Consensus LogP
8.13
Log S (ESOL)
-8.45
Class (ESOL)
Insoluble
Log S (Ali)
-14.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.38
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)
-3.16
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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