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CAS 87420-41-5 N-ALPHA-PALMITOYL-S-[2,3-BIS(PALMITOYLOXY)-(2RS)-PROPYL]-L-CYSTEINE molecular structure lightbox
CAS RN: 87420-41-5

N-ALPHA-PALMITOYL-S-[2,3-BIS(PALMITOYLOXY)-(2RS)-PROPYL]-L-CYSTEINE

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3 package records0 with current stock1 grade group
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Batchno.20250602 10mg Out of stock Inquiry
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  • Product code: starshine_CAS87420-41-5
  • Purity/Analytical Methods: >99.0%
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87420-41-5 / (2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoic acid

Standard CAS: 87420-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87420-41-5
Multi CAS
Yes
Molecular Formula
C54H103NO7S
Molecular Weight
910.500000
Exact Mass
909.745526
InChI
InChI=1S/C54H103NO7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(56)55-50(54(59)60)48-63-47-49(62-53(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,55,56)(H,59,60)/t49?,50-/m0/s1
InChIKey
PZFZLRNAOHUQPH-GOOVXGPGSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.93
Rotatable bonds
51
H-bond acceptors
7
H-bond donors
2
Molar refractivity
268.67
TPSA
119

LogP / Solubility

WLOGP
16.19
MLOGP
14.33
XLogP3
21.6
Consensus LogP
17.37
Log S (ESOL)
-12.32
Class (ESOL)
Insoluble
Log S (Ali)
-18.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.13
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.22

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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