CAS RN: 90697-57-7
Motapizone
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS90697-57-7
- Purity/Analytical Methods: >99.0%
90697-57-7 / 3-(4-imidazol-1-ylthiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
Basic Information
CAS
90697-57-7
Multi CAS
No
Molecular Formula
C12H12N4OS
Molecular Weight
260.320000
Exact Mass
260.073182
InChI
InChI=1S/C12H12N4OS/c1-8-4-11(17)14-15-12(8)10-5-9(6-18-10)16-3-2-13-7-16/h2-3,5-8H,4H2,1H3,(H,14,17)
InChIKey
NPFVRBCDMFKOPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.9
TPSA
59.28
LogP / Solubility
WLOGP
1.79
MLOGP
1.59
XLogP3
1.3
Consensus LogP
1.56
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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