General Information of the Compound
Compound ID
CP0526962
Compound Name
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-5,5-dimethyl-5,6-dihydro-4H-1,3-oxazine
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Structure
Formula
C16H19N3O
Molecular Weight
269.348
Canonical SMILES
CC1(C)COC(=NC1)c1cccc(Cc2cnc[nH]2)c1
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InChI
InChI=1S/C16H19N3O/c1-16(2)9-18-15(20-10-16)13-5-3-4-12(6-13)7-14-8-17-11-19-14/h3-6,8,11H,7,9-10H2,1-2H3,(H,17,19)
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InChIKey
ZPBNADIRZNHTBQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.8035
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
50.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 24825527
SID: 50099781
ChEMBL ID
CHEMBL498149
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2511.89 nM
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