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CAS 1182129-77-6 RU-302 molecular structure lightbox
CAS RN: 1182129-77-6

RU-302

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  • Product code: starshine_CAS1182129-77-6
  • Purity/Analytical Methods: >99.0%
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1182129-77-6 / [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

RU-302 | [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone | (2-(((3,5-Dimethylisoxazol-4-yl)methyl)thio)phenyl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone

Standard CAS: 1182129-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1182129-77-6
Multi CAS
No
Molecular Formula
C24H24F3N3O2S
Molecular Weight
475.500000
Exact Mass
475.154133
SMILES
CC1=C(C(=NO1)C)CSC2=CC=CC=C2C(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C24H24F3N3O2S/c1-16-21(17(2)32-28-16)15-33-22-9-4-3-8-20(22)23(31)30-12-10-29(11-13-30)19-7-5-6-18(14-19)24(25,26)27/h3-9,14H,10-13,15H2,1-2H3
InChIKey
IZHRNXCFYZERFF-UHFFFAOYSA-N
Synonyms
RU-302 [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (2-(((3,5-Dimethylisoxazol-4-yl)methyl)thio)phenyl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone [2-[[(3,5-Dimethyl-4-isoxazolyl)methyl]thio]phenyl][4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methanone orb1307770

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
121.54
TPSA
49.58

LogP / Solubility

WLOGP
5.56
MLOGP
4.93
XLogP3
5.1
Consensus LogP
5.2
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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