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CAS 219552-69-9 PARASIN I molecular structure lightbox
CAS RN: 219552-69-9

PARASIN I

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 500μg / 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS219552-69-9
  • Purity/Analytical Methods: >99.0%
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219552-69-9 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

Standard CAS: 219552-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219552-69-9
Multi CAS
No
Molecular Formula
C82H154N34O24
Molecular Weight
2000.300000
Exact Mass
1999.187522
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)N)O
InChI
InChI=1S/C82H154N34O24/c1-43(2)63(115-74(134)50(21-8-13-31-85)107-60(122)38-99-59(121)37-101-69(129)55(27-28-58(89)120)110-72(132)49(20-7-12-30-84)106-62(124)40-102-68(128)48(24-16-34-96-80(90)91)105-61(123)39-100-67(127)47(88)19-6-11-29-83)77(137)111-53(25-17-35-97-81(92)93)71(131)104-44(3)65(125)108-51(22-9-14-32-86)70(130)103-45(4)66(126)109-52(23-10-15-33-87)75(135)116-64(46(5)119)78(138)112-54(26-18-36-98-82(94)95)73(133)113-56(41-117)76(136)114-57(42-118)79(139)140/h43-57,63-64,117-119H,6-42,83-88H2,1-5H3,(H2,89,120)(H,99,121)(H,100,127)(H,101,129)(H,102,128)(H,103,130)(H,104,131)(H,105,123)(H,106,124)(H,107,122)(H,108,125)(H,109,126)(H,110,132)(H,111,137)(H,112,138)(H,113,133)(H,114,136)(H,115,134)(H,116,135)(H,139,140)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-,64-/m0/s1
InChIKey
NFEQUGKCQWAGLY-UAAVROCESA-N

Computed Properties

Structural Parameters

Heavy atom count
140
Fraction Csp3
0.72
Rotatable bonds
76
H-bond acceptors
32
H-bond donors
38
Molar refractivity
507.13
TPSA
1006.7

LogP / Solubility

WLOGP
-15.59
MLOGP
-13.5
XLogP3
-15.7
Consensus LogP
-14.93
Log S (ESOL)
2.59
Class (ESOL)
Highly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.84
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
No
Log Kp (skin permeation)
-25.99

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
10

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