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CAS 80224-16-4 H-LEU-ARG-ARG-TRP-SER-LEU-GLY-OH molecular structure lightbox
CAS RN: 80224-16-4

H-LEU-ARG-ARG-TRP-SER-LEU-GLY-OH

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  • Product code: starshine_CAS80224-16-4
  • Purity/Analytical Methods: >99.0%
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80224-16-4 / 2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

Standard CAS: 80224-16-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80224-16-4
Multi CAS
Yes
Molecular Formula
C40H66N14O9
Molecular Weight
887.000000
Exact Mass
886.513720
InChI
InChI=1S/C40H66N14O9/c1-21(2)15-25(41)33(58)50-27(11-7-13-46-39(42)43)35(60)51-28(12-8-14-47-40(44)45)36(61)53-30(17-23-18-48-26-10-6-5-9-24(23)26)37(62)54-31(20-55)38(63)52-29(16-22(3)4)34(59)49-19-32(56)57/h5-6,9-10,18,21-22,25,27-31,48,55H,7-8,11-17,19-20,41H2,1-4H3,(H,49,59)(H,50,58)(H,51,60)(H,52,63)(H,53,61)(H,54,62)(H,56,57)(H4,42,43,46)(H4,44,45,47)
InChIKey
MSFGAYLGJZPYIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
28
H-bond acceptors
11
H-bond donors
14
Molar refractivity
236.09
TPSA
402.74

LogP / Solubility

WLOGP
-3.15
MLOGP
-2.69
XLogP3
-4.1
Consensus LogP
-3.31
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
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)
-10.36

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
7

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