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CAS 89105-94-2 HIS-HIS-LEU-GLY-GLY-ALA-LYS-GLN-ALA-GLY-ASP-VAL molecular structure lightbox
CAS RN: 89105-94-2

HIS-HIS-LEU-GLY-GLY-ALA-LYS-GLN-ALA-GLY-ASP-VAL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250930 1mg / 5mg / 25mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS89105-94-2
  • Purity/Analytical Methods: >99.0%
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89105-94-2 / (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

Standard CAS: 89105-94-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89105-94-2
Multi CAS
Yes
Molecular Formula
C50H80N18O16
Molecular Weight
1189.300000
Exact Mass
1188.599969
InChI
InChI=1S/C50H80N18O16/c1-24(2)13-33(67-48(81)34(15-29-18-55-23-60-29)66-44(77)30(52)14-28-17-54-22-59-28)45(78)58-19-37(70)56-20-38(71)61-27(6)43(76)64-31(9-7-8-12-51)47(80)65-32(10-11-36(53)69)46(79)62-26(5)42(75)57-21-39(72)63-35(16-40(73)74)49(82)68-41(25(3)4)50(83)84/h17-18,22-27,30-35,41H,7-16,19-21,51-52H2,1-6H3,(H2,53,69)(H,54,59)(H,55,60)(H,56,70)(H,57,75)(H,58,78)(H,61,71)(H,62,79)(H,63,72)(H,64,76)(H,65,80)(H,66,77)(H,67,81)(H,68,82)(H,73,74)(H,83,84)/t26-,27-,30-,31-,32-,33-,34-,35-,41-/m0/s1
InChIKey
STSKWZSBFZRSGP-GYDGUXFESA-N

Computed Properties

Structural Parameters

Heavy atom count
84
Aromatic heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
39
H-bond acceptors
18
H-bond donors
18
Molar refractivity
293.9
TPSA
547.19

LogP / Solubility

WLOGP
-6.83
MLOGP
-5.89
XLogP3
-9.7
Consensus LogP
-7.47
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
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)
-14.83

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
8.5

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