CAS RN: 752222-83-6
CVT-6883
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS752222-83-6
- Purity/Analytical Methods: >99.0%
752222-83-6 / 3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
Basic Information
CAS
752222-83-6
Multi CAS
Yes
Molecular Formula
C21F3H21N6O2
Molecular Weight
446.400000
Exact Mass
446.167808
InChI
InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)
InChIKey
KOYXXLLNCXWUNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
112.35
TPSA
90.5
LogP / Solubility
WLOGP
3.25
MLOGP
2.89
XLogP3
4.2
Consensus LogP
3.45
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
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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