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CAS 211513-37-0 JTT-705 molecular structure lightbox
CAS RN: 211513-37-0

JTT-705

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5 package records4 with current stock2 grade groups
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Batchno.20251031 10mg In stock Inquiry
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  • Product code: starshine_CAS211513-37-0
  • Purity/Analytical Methods: >99.0%
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211513-37-0 / S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate

Standard CAS: 211513-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211513-37-0
Multi CAS
No
Molecular Formula
C23H35NO2S
Molecular Weight
389.600000
Exact Mass
389.238851
SMILES
CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C
InChI
InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
InChIKey
YZQLWPMZQVHJED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
114.98
TPSA
46.17

LogP / Solubility

WLOGP
6.68
MLOGP
5.9
XLogP3
7.1
Consensus LogP
6.56
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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