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CAS 118427-55-7 MK-886 molecular structure lightbox
CAS RN: 118427-55-7

MK-886

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Batchno.20250816 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118427-55-7
  • Purity/Analytical Methods: >99.0%
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118427-55-7 / sodium 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoate

MK-886 sodium salt | MK886 sodium | PNR27O326B

Standard CAS: 118427-55-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118427-55-7
Multi CAS
Yes
Molecular Formula
C27H33ClNNaO2S
Molecular Weight
494.100000
Exact Mass
493.181822
SMILES
CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)[O-])CC3=CC=C(C=C3)Cl.[Na+]
InChI
InChI=1S/C27H34ClNO2S.Na/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;/h8-14,17H,15-16H2,1-7H3,(H,30,31);/q;+1/p-1
InChIKey
CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Synonyms
MK-886 sodium salt MK886 sodium PNR27O326B 1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt 1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt (1:1)

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
134.68
TPSA
45.06

LogP / Solubility

WLOGP
3.68
MLOGP
3.27
XLogP3
3.68
Consensus LogP
3.54
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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