CAS RN: 1252608-59-5
GIBH-130
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1252608-59-5
- Purity/Analytical Methods: >99.0%
1252608-59-5 / (4-methyl-6-phenylpyridazin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
Basic Information
CAS
1252608-59-5
Multi CAS
No
Molecular Formula
C20H20N6O
Molecular Weight
360.400000
Exact Mass
360.169859
SMILES
CC1=CC(=NN=C1C(=O)N2CCN(CC2)C3=NC=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C20H20N6O/c1-15-14-17(16-6-3-2-4-7-16)23-24-18(15)19(27)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h2-9,14H,10-13H2,1H3
InChIKey
ZTJHTEHADIHZJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
102.35
TPSA
75.11
LogP / Solubility
WLOGP
2.2
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.02
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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