General Information of the Compound
Compound ID
CP0447522
Compound Name
4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile
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Structure
Formula
C14H14F3NO
Molecular Weight
269.266
Canonical SMILES
Cc1c(C)c(ccc1C#N)C(O)(C1CC1)C(F)(F)F
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InChI
InChI=1S/C14H14F3NO/c1-8-9(2)12(6-3-10(8)7-18)13(19,11-4-5-11)14(15,16)17/h3,6,11,19H,4-5H2,1-2H3
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InChIKey
UYXVVSWJILONOU-UHFFFAOYSA-N
Physicochemical Property
logP
3.33502
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
44.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 127048724
ChEMBL ID
CHEMBL3818854
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 = 1.585 nM
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