CAS RN: 2201066-53-5
AGI-24512
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2201066-53-5
- Purity/Analytical Methods: >99.0%
2201066-53-5 / 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
Basic Information
CAS
2201066-53-5
Multi CAS
No
Molecular Formula
C24H24N4O2
Molecular Weight
400.500000
Exact Mass
400.189926
SMILES
CC1=C(C(=O)N2C(=N1)C(=C(N2)C3=CC=CC=C3)N4CCCCC4)C5=CC=C(C=C5)O
InChI
InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,26,29H,3,6-7,14-15H2,1H3
InChIKey
VFEXODVWKUOZBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
119.15
TPSA
73.63
LogP / Solubility
WLOGP
4.36
MLOGP
3.86
XLogP3
4.1
Consensus LogP
4.11
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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