CAS RN: 1802977-61-2
GNE-140 (racemate)
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5 package records5 with current stock2 grade groups
- Product code: starshine_CAS1802977-61-2
- Purity/Analytical Methods: >99.0%
1802977-61-2 / 3-(2-chlorophenyl)sulfanyl-6-(4-morpholin-4-ylphenyl)-6-thiophen-3-ylpiperidine-2,4-dione
Basic Information
CAS
1802977-61-2
Multi CAS
No
Molecular Formula
C25H23ClN2O3S2
Molecular Weight
499.000000
Exact Mass
498.083863
SMILES
C1COCCN1C2=CC=C(C=C2)C3(CC(=O)C(C(=O)N3)SC4=CC=CC=C4Cl)C5=CSC=C5
InChI
InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,23H,10-13,15H2,(H,27,30)
InChIKey
GLDDJXYFHWRGPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
133.44
TPSA
58.64
LogP / Solubility
WLOGP
4.73
MLOGP
4.2
XLogP3
4.6
Consensus LogP
4.51
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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