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CAS 58100-03-1 TYR-ALA-GLY-CYS-LYS-ASN-PHE-PHE-TRP-LYS-THR-PHE-THR-SER-CYS molecular structure lightbox
CAS RN: 58100-03-1

TYR-ALA-GLY-CYS-LYS-ASN-PHE-PHE-TRP-LYS-THR-PHE-THR-SER-CYS

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS58100-03-1
  • Purity/Analytical Methods: >99.0%
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58100-03-1 / (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid

Standard CAS: 58100-03-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58100-03-1
Multi CAS
Yes
Molecular Formula
C85H113N19O21S2
Molecular Weight
1801.100000
Exact Mass
1799.779984
InChI
InChI=1S/C85H113N19O21S2/c1-46(92-73(112)56(88)35-52-29-31-54(108)32-30-52)72(111)91-42-69(110)93-66-44-126-127-45-67(85(124)125)102-81(120)65(43-105)101-84(123)71(48(3)107)104-80(119)62(38-51-23-11-6-12-24-51)100-83(122)70(47(2)106)103-75(114)59(28-16-18-34-87)94-78(117)63(39-53-41-90-57-26-14-13-25-55(53)57)98-77(116)61(37-50-21-9-5-10-22-50)96-76(115)60(36-49-19-7-4-8-20-49)97-79(118)64(40-68(89)109)99-74(113)58(95-82(66)121)27-15-17-33-86/h4-14,19-26,29-32,41,46-48,56,58-67,70-71,90,105-108H,15-18,27-28,33-40,42-45,86-88H2,1-3H3,(H2,89,109)(H,91,111)(H,92,112)(H,93,110)(H,94,117)(H,95,121)(H,96,115)(H,97,118)(H,98,116)(H,99,113)(H,100,122)(H,101,123)(H,102,120)(H,103,114)(H,104,119)(H,124,125)/t46-,47+,48+,56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-/m0/s1
InChIKey
WIKMYZSTFRZVMC-QHCKLBFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
127
Aromatic heavy atom count
33
Fraction Csp3
0.44
Rotatable bonds
30
H-bond acceptors
25
H-bond donors
24
Molar refractivity
468.63
TPSA
662.56

LogP / Solubility

WLOGP
-4.48
MLOGP
-3.75
XLogP3
-2.1
Consensus LogP
-3.44
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-11.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.25
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)
-16.89

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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