CAS RN: 568-76-3
gamma-hydroxyphenylbutazone
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS568-76-3
- Purity/Analytical Methods: >99.0%
568-76-3 / 4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione
Basic Information
CAS
568-76-3
Multi CAS
Yes
Molecular Formula
C19H20N2O3
Molecular Weight
324.400000
Exact Mass
324.147393
InChI
InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3
InChIKey
PPJYQSFRNGSEBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.26
TPSA
60.85
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
1.6
Consensus LogP
2.27
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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