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CAS 134282-68-1 YRGDS molecular structure lightbox
CAS RN: 134282-68-1

YRGDS

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Batchno.20260612 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS134282-68-1
  • Purity/Analytical Methods: >99.0%
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134282-68-1 / (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

Standard CAS: 134282-68-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134282-68-1
Multi CAS
No
Molecular Formula
C24H36N8O10
Molecular Weight
596.600000
Exact Mass
596.255439
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N)O
InChI
InChI=1S/C24H36N8O10/c25-14(8-12-3-5-13(34)6-4-12)20(38)31-15(2-1-7-28-24(26)27)21(39)29-10-18(35)30-16(9-19(36)37)22(40)32-17(11-33)23(41)42/h3-6,14-17,33-34H,1-2,7-11,25H2,(H,29,39)(H,30,35)(H,31,38)(H,32,40)(H,36,37)(H,41,42)(H4,26,27,28)/t14-,15-,16-,17-/m0/s1
InChIKey
ATBGHBUVWQJECJ-QAETUUGQSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
11
Molar refractivity
145.47
TPSA
321.88

LogP / Solubility

WLOGP
-4.56
MLOGP
-3.97
XLogP3
-6.3
Consensus LogP
-4.94
Log S (ESOL)
0.42
Class (ESOL)
Highly soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-9.6

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

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