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CAS 154325-77-6 ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate molecular structure lightbox
CAS RN: 154325-77-6

ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate

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Batchno.20260430 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS154325-77-6
  • Purity/Analytical Methods: >99.0%
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154325-77-6 / ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate

Standard CAS: 154325-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154325-77-6
Multi CAS
No
Molecular Formula
C26H32ClNO3S
Molecular Weight
474.100000
Exact Mass
473.179143
SMILES
CCOC(=O)C(C)(C)CC1=C(C2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)O)SC(C)(C)C
InChI
InChI=1S/C26H32ClNO3S/c1-7-31-24(30)26(5,6)15-22-23(32-25(2,3)4)20-14-19(29)12-13-21(20)28(22)16-17-8-10-18(27)11-9-17/h8-14,29H,7,15-16H2,1-6H3
InChIKey
AVBTZHWSUJBQKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
133.88
TPSA
51.46

LogP / Solubility

WLOGP
7.07
MLOGP
6.26
XLogP3
6.8
Consensus LogP
6.71
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.59

Drug-likeness / Medicinal Chemistry

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

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