![CAS 179420-17-8 Tetrahydro-4-[3-[[4-(2-methyl-1H-imidazol-1-yl)phenyl]thio]phenyl]-2H-pyran-4-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/179420-17-8.gif)
CAS RN: 179420-17-8
Tetrahydro-4-[3-[[4-(2-methyl-1H-imidazol-1-yl)phenyl]thio]phenyl]-2H-pyran-4-carboxamide
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS179420-17-8
- Purity/Analytical Methods: >99.0%
179420-17-8 / 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
Basic Information
CAS
179420-17-8
Multi CAS
No
Molecular Formula
C22H23N3O2S
Molecular Weight
393.500000
Exact Mass
393.151098
SMILES
CC1=NC=CN1C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N
InChI
InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
InChIKey
VPTONMHDLLMOOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
109.79
TPSA
70.14
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
3.2
Consensus LogP
3.5
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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