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CAS 81117-26-2 H-LYS-ARG-ASN-LYS-ASN-ASN-ILE-ALA-OH molecular structure lightbox
CAS RN: 81117-26-2

H-LYS-ARG-ASN-LYS-ASN-ASN-ILE-ALA-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251029 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS81117-26-2
  • Purity/Analytical Methods: >99.0%
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81117-26-2 / (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

Standard CAS: 81117-26-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81117-26-2
Multi CAS
Yes
Molecular Formula
C39H72N16O12
Molecular Weight
957.100000
Exact Mass
956.551562
InChI
InChI=1S/C39H72N16O12/c1-4-19(2)30(37(65)49-20(3)38(66)67)55-36(64)26(18-29(45)58)54-35(63)25(17-28(44)57)53-32(60)22(11-6-8-14-41)51-34(62)24(16-27(43)56)52-33(61)23(12-9-15-48-39(46)47)50-31(59)21(42)10-5-7-13-40/h19-26,30H,4-18,40-42H2,1-3H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,49,65)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H,54,63)(H,55,64)(H,66,67)(H4,46,47,48)/t19-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
InChIKey
DMTKKZYZRXIJAU-IHEWHSJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Fraction Csp3
0.69
Rotatable bonds
35
H-bond acceptors
15
H-bond donors
16
Molar refractivity
241.41
TPSA
512.73

LogP / Solubility

WLOGP
-7.2
MLOGP
-6.25
XLogP3
-9.7
Consensus LogP
-7.72
Log S (ESOL)
1.07
Class (ESOL)
Highly soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.1
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)
-13.67

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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