CAS RN: 1253186-49-0
GSK-5498A
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1253186-49-0
- Purity/Analytical Methods: >99.0%
1253186-49-0 / 2,6-difluoro-N-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
Basic Information
CAS
1253186-49-0
Multi CAS
No
Molecular Formula
C18H11F6N3O
Molecular Weight
399.300000
Exact Mass
399.080631
SMILES
C1=CC(=C(C(=C1)F)CN2C=CC(=N2)NC(=O)C3=C(C=CC=C3F)F)C(F)(F)F
InChI
InChI=1S/C18H11F6N3O/c19-12-4-1-3-11(18(22,23)24)10(12)9-27-8-7-15(26-27)25-17(28)16-13(20)5-2-6-14(16)21/h1-8H,9H2,(H,25,26,28)
InChIKey
AUBGZAJDHUHMAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.04
TPSA
46.92
LogP / Solubility
WLOGP
4.62
MLOGP
4.09
XLogP3
4.2
Consensus LogP
4.3
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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