![CAS 956613-01-7 Pyridine, 4-[5-(6-methoxy-2-naphthalenyl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956613-01-7.gif)
CAS RN: 956613-01-7
Pyridine, 4-[5-(6-methoxy-2-naphthalenyl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl]-
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS956613-01-7
- Purity/Analytical Methods: >99.0%
956613-01-7 / 4-[5-(6-methoxynaphthalen-2-yl)-1-methyl-2-(2-methyl-4-methylsulfonylphenyl)imidazol-4-yl]pyridine
Basic Information
CAS
956613-01-7
Multi CAS
No
Molecular Formula
C28H25N3O3S
Molecular Weight
483.600000
Exact Mass
483.161663
InChI
InChI=1S/C28H25N3O3S/c1-18-15-24(35(4,32)33)9-10-25(18)28-30-26(19-11-13-29-14-12-19)27(31(28)2)22-6-5-21-17-23(34-3)8-7-20(21)16-22/h5-17H,1-4H3
InChIKey
ZDSNJSQTPLXCSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
27
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
139.22
TPSA
74.08
LogP / Solubility
WLOGP
5.69
MLOGP
5.04
XLogP3
4.8
Consensus LogP
5.18
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
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)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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