CAS RN: 22881-35-2
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- Product code: starshine_CAS22881-35-2
- Purity/Analytical Methods: >99.0%
22881-35-2 / 1-methyl-5-[[methyl(1-phenylpropan-2-yl)amino]methyl]-2-phenyl-4-propan-2-ylpyrazol-3-one
Basic Information
CAS
22881-35-2
Multi CAS
No
Molecular Formula
C24H31N3O
Molecular Weight
377.500000
Exact Mass
377.246713
SMILES
CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3
InChI
InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3
InChIKey
GNUXVOXXWGNPIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
116.17
TPSA
30.17
LogP / Solubility
WLOGP
4.36
MLOGP
3.86
XLogP3
5
Consensus LogP
4.41
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93
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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