General Information of the Compound
Compound ID
CP0461093
Compound Name
3-(3,5-Dimethyl-benzyloxy)-1,1-diphenyl-propan-2-ol
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Structure
Formula
C24H26O2
Molecular Weight
346.47
Canonical SMILES
Cc1cc(C)cc(COCC(O)C(c2ccccc2)c2ccccc2)c1
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InChI
InChI=1S/C24H26O2/c1-18-13-19(2)15-20(14-18)16-26-17-23(25)24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-15,23-25H,16-17H2,1-2H3
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InChIKey
JPPUNFKZEZFACO-UHFFFAOYSA-N
Physicochemical Property
logP
5.01304
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
29.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 44299444
ChEMBL ID
CHEMBL56811
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 17 nM
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