CAS RN: 581809-46-3
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- Product code: starshine_CAS581809-46-3
- Purity/Analytical Methods: >99.0%
581809-46-3 / N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
Basic Information
CAS
581809-46-3
Multi CAS
No
Molecular Formula
C18H12CL2F3N3O
Molecular Weight
414.200000
Exact Mass
413.030952
InChI
InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
InChIKey
LDLMOOXUCMHBMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.97
TPSA
46.92
LogP / Solubility
WLOGP
5.72
MLOGP
5.06
XLogP3
4.7
Consensus LogP
5.16
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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