CAS RN: 713121-80-3
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- Product code: starshine_CAS713121-80-3
- Purity/Analytical Methods: >99.0%
713121-80-3 / N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-6,8-dimethyl-2-pyridin-2-ylquinoline-4-carboxamide
Basic Information
CAS
713121-80-3
Multi CAS
No
Molecular Formula
C28H25N5O4S
Molecular Weight
527.600000
Exact Mass
527.162725
InChI
InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)
InChIKey
HTSLEZOTMYUPLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
27
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
145.63
TPSA
127.08
LogP / Solubility
WLOGP
5.57
MLOGP
4.94
XLogP3
4.5
Consensus LogP
5
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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