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CAS 189388-22-5 ENDOMORPHIN-1 molecular structure lightbox
CAS RN: 189388-22-5

ENDOMORPHIN-1

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4 package records3 with current stock1 grade group
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  • Product code: starshine_CAS189388-22-5
  • Purity/Analytical Methods: >99.0%
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189388-22-5 / (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 189388-22-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
189388-22-5
Multi CAS
No
Molecular Formula
C34H38N6O5
Molecular Weight
610.700000
Exact Mass
610.290368
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N
InChI
InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
InChIKey
ZEXLJFNSKAHNFH-SYKYGTKKSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
6
Molar refractivity
169.73
TPSA
183.64

LogP / Solubility

WLOGP
1.67
MLOGP
1.52
XLogP3
2.4
Consensus LogP
1.86
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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