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CAS 322455-70-9 FSL-1 lipoprotein, synthetic molecular structure lightbox
CAS RN: 322455-70-9

FSL-1 lipoprotein, synthetic

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  • Product code: starshine_CAS322455-70-9
  • Purity/Analytical Methods: >99.0%
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322455-70-9 / (3S)-4-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

Standard CAS: 322455-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
322455-70-9
Multi CAS
Yes
Molecular Formula
C84H140N14O18S
Molecular Weight
1666.200000
Exact Mass
1665.019075
InChI
InChI=1S/C84H140N14O18S/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-44-74(103)115-56-62(116-75(104)45-31-26-24-22-20-18-16-14-12-10-8-6-4-2)57-117-58-63(87)76(105)89-54-72(100)91-67(52-73(101)102)83(112)98-49-37-43-71(98)81(110)92-64(40-32-34-46-85)77(106)94-66(51-61-53-88-59-90-61)82(111)97-48-36-42-70(97)80(109)93-65(41-33-35-47-86)78(107)96-69(55-99)79(108)95-68(84(113)114)50-60-38-28-27-29-39-60/h27-29,38-39,53,59,62-71,99H,3-26,30-37,40-52,54-58,85-87H2,1-2H3,(H,88,90)(H,89,105)(H,91,100)(H,92,110)(H,93,109)(H,94,106)(H,95,108)(H,96,107)(H,101,102)(H,113,114)/t62?,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
InChIKey
VJJLLNHELGKSNA-YWKNMTRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
117
Aromatic heavy atom count
11
Fraction Csp3
0.74
Rotatable bonds
67
H-bond acceptors
21
H-bond donors
14
Molar refractivity
446.05
TPSA
498.49

LogP / Solubility

WLOGP
6.49
MLOGP
5.89
XLogP3
6.4
Consensus LogP
6.26
Log S (ESOL)
-9.91
Class (ESOL)
Insoluble
Log S (Ali)
-17.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-8.28

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
9.5

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