CAS RN: 1287761-01-6
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- Product code: starshine_CAS1287761-01-6
- Purity/Analytical Methods: >99.0%
1287761-01-6 / 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
Basic Information
CAS
1287761-01-6
Multi CAS
No
Molecular Formula
C26H24F3N5O3S
Molecular Weight
543.600000
Exact Mass
543.155195
SMILES
C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)CCCNC(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C26H24F3N5O3S/c27-26(28,29)19-8-10-20(11-9-19)32-25(35)31-16-4-7-21-17-24(18-5-2-1-3-6-18)34(33-21)22-12-14-23(15-13-22)38(30,36)37/h1-3,5-6,8-15,17H,4,7,16H2,(H2,30,36,37)(H2,31,32,35)
InChIKey
CSEPEVFNTFMBAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
137.16
TPSA
119.11
LogP / Solubility
WLOGP
4.96
MLOGP
4.41
XLogP3
4.4
Consensus LogP
4.59
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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