General Information of the Compound
Compound ID
CP0079028
Compound Name
5-Bromo-2-((1S,2R,4R)-2,4-dimethyl-6-methylene-cyclohexylmethyl)-4-methoxy-phenol
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Structure
Formula
C17H23BrO2
Molecular Weight
339.273
Canonical SMILES
COc1cc(C[C@H]2[C@H](C)C[C@@H](C)CC2=C)c(O)cc1Br
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InChI
InChI=1S/C17H23BrO2/c1-10-5-11(2)14(12(3)6-10)7-13-8-17(20-4)15(18)9-16(13)19/h8-10,12,14,19H,2,5-7H2,1,3-4H3/t10-,12+,14+/m0/s1
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InChIKey
XYMDPKIGECPIII-ZKYQVNSYSA-N
Physicochemical Property
logP
4.9442
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
29.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 10497270
SID: 15522169
ChEMBL ID
CHEMBL50454
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 985 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 84 nM