9001-60-9 / 5-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrazine-2-carboxamide
Basic Information
CAS
9001-60-9
Multi CAS
No
Molecular Formula
C15H18N4O3S
Molecular Weight
334.400000
Exact Mass
334.109962
InChI
InChI=1S/C15H18N4O3S/c1-10(2)19-23(21,22)13-6-4-12(5-7-13)18-15(20)14-9-16-11(3)8-17-14/h4-10,19H,1-3H3,(H,18,20)
InChIKey
IUPDWMUZBVKRGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.62
TPSA
101.05
LogP / Solubility
WLOGP
1.72
MLOGP
1.53
XLogP3
1.1
Consensus LogP
1.45
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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