CAS RN: 630124-46-8
AST 487
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- Product code: starshine_CAS630124-46-8
- Purity/Analytical Methods: >99.0%
630124-46-8 / 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
Basic Information
CAS
630124-46-8
Multi CAS
No
Molecular Formula
C26F3H30N7O2
Molecular Weight
529.600000
Exact Mass
529.241308
InChI
InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
InChIKey
ODPGGGTTYSGTGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
139.57
TPSA
94.65
LogP / Solubility
WLOGP
5.11
MLOGP
4.54
XLogP3
3.8
Consensus LogP
4.48
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 630395-95-8 1H-PYRROLO[3,2-C]PYRIDINE-2-CARBALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/630395-95-8.gif)