CAS RN: 229977-93-9
FLUACRYPYRIM
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS229977-93-9
- Purity/Analytical Methods: >99.0%
229977-93-9 / methyl (E)-3-methoxy-2-[2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
Basic Information
CAS
229977-93-9
Multi CAS
No
Molecular Formula
C20H21F3N2O5
Molecular Weight
426.400000
Exact Mass
426.140256
SMILES
CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2/C(=C\OC)/C(=O)OC)C(F)(F)F
InChI
InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+
InChIKey
MXWAGQASUDSFBG-RVDMUPIBSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
100.57
TPSA
79.77
LogP / Solubility
WLOGP
4.02
MLOGP
3.57
XLogP3
4.1
Consensus LogP
3.9
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.73
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
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
2.5
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