General Information of the Compound
Compound ID
CP0045382
Compound Name
9a-butyl-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydrofluoren-3-one
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Structure
Formula
C18H19F3O2
Molecular Weight
324.342
Canonical SMILES
CCCCC12Cc3cc(O)ccc3C1=C(C(=O)CC2)C(F)(F)F
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InChI
InChI=1S/C18H19F3O2/c1-2-3-7-17-8-6-14(23)16(18(19,20)21)15(17)13-5-4-12(22)9-11(13)10-17/h4-5,9,22H,2-3,6-8,10H2,1H3
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InChIKey
ZMSBWTFEDUQTFL-UHFFFAOYSA-N
Physicochemical Property
logP
4.8037
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 9967036
SID: 14944033
ChEMBL ID
CHEMBL208978
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: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 40 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.5 nM