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CAS 105184-37-0 ARG-LYS-GLU-VAL-TYR ACETATE SALT molecular structure lightbox
CAS RN: 105184-37-0

ARG-LYS-GLU-VAL-TYR ACETATE SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS105184-37-0
  • Purity/Analytical Methods: >99.0%
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105184-37-0 / acetic acid;4-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

orb1306348 | TS-08157

Standard CAS: 105184-37-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105184-37-0
Multi CAS
Yes
Molecular Formula
C35H59N9O13
Molecular Weight
813.900000
Exact Mass
813.423233
SMILES
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N.CC(=O)O.CC(=O)O
InChI
InChI=1S/C31H51N9O9.C2H4O2/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35;1-2(3)4/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36);1H3,(H,3,4)
InChIKey
LVTBFNOBCJAFQW-UHFFFAOYSA-N
Synonyms
orb1306348 TS-08157

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
23
H-bond acceptors
12
H-bond donors
13
Molar refractivity
206.29
TPSA
402.27

LogP / Solubility

WLOGP
-1.83
MLOGP
-1.54
XLogP3
-1.83
Consensus LogP
-1.73
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-8.98

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
6.5

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