General Information of the Compound
Compound ID
CP0451593
Compound Name
4-[1-(5-chlorofuran-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methyl-2-(trifluoromethyl)benzonitrile
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Structure
Formula
C15H8ClF6NO2
Molecular Weight
383.675
Canonical SMILES
Cc1c(ccc(C#N)c1C(F)(F)F)C(O)(c1ccc(Cl)o1)C(F)(F)F
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InChI
InChI=1S/C15H8ClF6NO2/c1-7-9(3-2-8(6-23)12(7)14(17,18)19)13(24,15(20,21)22)10-4-5-11(16)25-10/h2-5,24H,1H3
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InChIKey
ZJUSDVGVHLFVML-UHFFFAOYSA-N
Physicochemical Property
logP
4.9301
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
57.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 127050671
ChEMBL ID
CHEMBL3819469
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 2.884 nM
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