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CAS 2210-63-1 MOFEBUTAZONE molecular structure lightbox
CAS RN: 2210-63-1

MOFEBUTAZONE

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Batchno.20250914 1g Out of stock Inquiry
Batchno.20250203 250mg In stock Inquiry
  • Product code: starshine_CAS2210-63-1
  • Purity/Analytical Methods: >99.0%
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2210-63-1 / 4-butyl-1-phenylpyrazolidine-3,5-dione

Standard CAS: 2210-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2210-63-1
Multi CAS
No
Molecular Formula
C13H16N2O2
Molecular Weight
232.280000
Exact Mass
232.121178
SMILES
CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKey
REOJLIXKJWXUGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.09
TPSA
49.41

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2.7
Consensus LogP
2.07
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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