General Information of the Compound
Compound ID
CP0383768
Compound Name
N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]acetamide
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Structure
Formula
C16H15N5O2
Molecular Weight
309.329
Canonical SMILES
COc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(C)=O
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InChI
InChI=1S/C16H15N5O2/c1-11(22)17-15-6-4-3-5-14(15)16-18-20-21(19-16)12-7-9-13(23-2)10-8-12/h3-10H,1-2H3,(H,17,22)
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InChIKey
YADFKYJSFNMWCJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.2963
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
81.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 145973335
ChEMBL ID
CHEMBL4217634
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 3230 nM
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