CAS RN: 400882-07-7
CYFLUMETOFEN
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS400882-07-7
- Purity/Analytical Methods: >99.0%
400882-07-7 / 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
Basic Information
CAS
400882-07-7
Multi CAS
No
Molecular Formula
C24F3H24NO4
Molecular Weight
447.400000
Exact Mass
447.165743
InChI
InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3
InChIKey
AWSZRJQNBMEZOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
111.04
TPSA
76.39
LogP / Solubility
WLOGP
4.84
MLOGP
4.29
XLogP3
5.5
Consensus LogP
4.88
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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