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CAS 60786-59-6 CYS-TYR-ILE-THR-ASN-CYS-GLY-LEU-GLY-NH2 molecular structure lightbox
CAS RN: 60786-59-6

CYS-TYR-ILE-THR-ASN-CYS-GLY-LEU-GLY-NH2

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Batchno.20250225 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS60786-59-6
  • Purity/Analytical Methods: >99.0%
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60786-59-6 / (2S)-N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylidenepropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide

Standard CAS: 60786-59-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60786-59-6
Multi CAS
Yes
Molecular Formula
C39H61N11O12S2
Molecular Weight
940.100000
Exact Mass
939.394259
InChI
InChI=1S/C39H61N11O12S2/c1-6-19(4)31(49-37(60)25(46-33(56)23(40)16-63)12-21-7-9-22(52)10-8-21)38(61)50-32(20(5)51)39(62)47-26(13-28(41)53)36(59)48-27(17-64)35(58)44-15-30(55)45-24(11-18(2)3)34(57)43-14-29(42)54/h7-10,16,18-20,23-27,31-32,51-52,64H,6,11-15,17,40H2,1-5H3,(H2,41,53)(H2,42,54)(H,43,57)(H,44,58)(H,45,55)(H,46,56)(H,47,62)(H,48,59)(H,49,60)(H,50,61)/t19-,20+,23-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKey
SJRRTEZQOSELMP-IKNHWLCZSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
28
H-bond acceptors
15
H-bond donors
14
Molar refractivity
238.49
TPSA
385.46

LogP / Solubility

WLOGP
-4.83
MLOGP
-4.16
XLogP3
-2.6
Consensus LogP
-3.86
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

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)
-11.89

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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