CAS RN: 6123-63-3
4-ACETYL-5-METHYL-1-PHENYLPYRAZOLE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS6123-63-3
- Purity/Analytical Methods: >99.0%
6123-63-3 / 1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
Basic Information
CAS
6123-63-3
Multi CAS
Yes
Molecular Formula
C12H12N2O
Molecular Weight
200.240000
Exact Mass
200.094963
InChI
InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
FZEDJUVQMGBVRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.31
TPSA
34.89
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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