5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione | MolMeDB

5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione

2D Structure

3D Structure

Source:

General
Identifier	MM00844
SMILES	CCCCC1(CC)C(=O)NC(=O)NC1=O Presented in the original dataset.
InChIKey	STDBAQMTJLUMFW-UHFFFAOYSA-N Automatically obtained from RDkit software.
MW [Da]	212.25 Automatically obtained from RDkit software.
LogP	0.94 Automatically obtained from RDkit software.

Links
PubChem	6473 Presented in the original dataset.
DrugBank	DB01353 Presented in the original dataset.
ChEBI	134884 Presented in the original dataset.
PDB	N/A
ChEMBL	CHEMBL404422 Presented in the original dataset.

Similar entries

5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

Similarity: 0.9778

Similarity to 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

Tanimoto metric	0.9778
Cosine metric	0.9888
Dice metric	0.9888

Total passive interactions

5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione	5
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione	7

Total active interactions

5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione	0
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione	0

Similarity: 0.8844

Similarity to Pentobarbital

Tanimoto metric	0.8844
Cosine metric	0.9404
Dice metric	0.9387

Total passive interactions

5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione	5
Pentobarbital	0

Total active interactions

5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione	0
Pentobarbital	1

5,5-diethyl-1,3-diazinane-2,4,6-trione

Similarity: 0.8295

Similarity to 5,5-diethyl-1,3-diazinane-2,4,6-trione

Tanimoto metric	0.8295
Cosine metric	0.9108
Dice metric	0.9068

Total passive interactions

5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione	5
5,5-diethyl-1,3-diazinane-2,4,6-trione	7

Total active interactions

5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione	0
5,5-diethyl-1,3-diazinane-2,4,6-trione	0

+2 more

No data

Methods

Computed

Q-based

QSAR

No data

No transporter data found.

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Chosen membranes (0)

Chosen methods (0)

Chosen molecules (0)