CAS RN: 912574-69-7
Tideglusib
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS912574-69-7
- Purity/Analytical Methods: >99.0%
912574-69-7 / N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]methanesulfonamide
Basic Information
CAS
912574-69-7
Multi CAS
No
Molecular Formula
C16H19N5O4S
Molecular Weight
377.400000
Exact Mass
377.115775
InChI
InChI=1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)
InChIKey
MCECSFFXUPEPDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
99.32
TPSA
118.85
LogP / Solubility
WLOGP
0.72
MLOGP
0.65
XLogP3
1
Consensus LogP
0.79
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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