CAS RN: 23677-93-2
BIS(TRIFLUORO-2,4-PENTANEDIONATO)COPPER(II)
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- Product code: starshine_CAS23677-93-2
- Purity/Analytical Methods: >99.0%
23677-93-2 / copper bis(1,1,1-trifluoro-4-oxopent-2-en-2-olate)
Basic Information
CAS
23677-93-2
Multi CAS
No
Molecular Formula
C10H8CuF6O4
Molecular Weight
369.700000
Exact Mass
368.962275
SMILES
CC(=O)C=C(C(F)(F)F)[O-].CC(=O)C=C(C(F)(F)F)[O-].[Cu+2]
InChI
InChI=1S/2C5H5F3O2.Cu/c2*1-3(9)2-4(10)5(6,7)8;/h2*2,10H,1H3;/q;;+2/p-2
InChIKey
GZVJAFMHAGQIEB-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.64
TPSA
80.26
LogP / Solubility
WLOGP
0.76
MLOGP
0.69
XLogP3
0.76
Consensus LogP
0.74
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43
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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- Product Code: starshine_CAS23684-16-4
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