General Information of the Compound
Compound ID
CP0493650
Compound Name
3-(5-(4-chlorophenyl)-1H-tetrazol-1-yl)-1-phenylpropan-1-one
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Structure
Formula
C16H13ClN4O
Molecular Weight
312.76
Canonical SMILES
Clc1ccc(cc1)-c1nnnn1CCC(=O)c1ccccc1
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InChI
InChI=1S/C16H13ClN4O/c17-14-8-6-13(7-9-14)16-18-19-20-21(16)11-10-15(22)12-4-2-1-3-5-12/h1-9H,10-11H2
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InChIKey
IHDTZNFRMLYNSK-UHFFFAOYSA-N
Physicochemical Property
logP
3.2665
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
60.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 46890515
ChEMBL ID
CHEMBL1082769
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS