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CAS 853-34-9 KETOPHENYLBUTAZONE molecular structure lightbox
CAS RN: 853-34-9

KETOPHENYLBUTAZONE

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5 package records0 with current stock1 grade group
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Batchno.20250919 10mg Out of stock Inquiry
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  • Product code: starshine_CAS853-34-9
  • Purity/Analytical Methods: >99.0%
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853-34-9 / 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione

Standard CAS: 853-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
853-34-9
Multi CAS
No
Molecular Formula
C19H18N2O3
Molecular Weight
322.400000
Exact Mass
322.131742
InChI
InChI=1S/C19H18N2O3/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/h2-11,17H,12-13H2,1H3
InChIKey
LGYTZKPVOAIUKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
91.26
TPSA
57.69

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
1.2
Consensus LogP
2.27
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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)
-2.58

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
2.5

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