3,4-Xylenol | MolMeDB

3,4-Xylenol

2D Structure

3D Structure

Source:

General
Identifier	MM00806
SMILES	Cc1ccc(O)cc1C Presented in the original dataset.
InChIKey	YCOXTKKNXUZSKD-UHFFFAOYSA-N Automatically obtained from RDkit software.
MW [Da]	122.17 Automatically obtained from RDkit software.
LogP	2.01 Automatically obtained from RDkit software.

Links
PubChem	7249 Presented in the original dataset.
DrugBank	DB04052 Presented in the original dataset.
ChEBI	39839 Presented in the original dataset.
PDB	2MP Presented in the original dataset.
ChEMBL	CHEMBL192008 Presented in the original dataset.

Similar entries

Similarity: 0.7227

Similarity to 3-Methylphenol

Tanimoto metric	0.7227
Cosine metric	0.8501
Dice metric	0.839

Total passive interactions

3,4-Xylenol	6
3-Methylphenol	6

Total active interactions

3,4-Xylenol	0
3-Methylphenol	0

Similarity: 0.6303

Similarity to P-Cresol

Tanimoto metric	0.6303
Cosine metric	0.7939
Dice metric	0.7732

Total passive interactions

3,4-Xylenol	6
P-Cresol	4

Total active interactions

3,4-Xylenol	0
P-Cresol	0

2,4-Dimethylphenol

Similarity: 0.5584

Similarity to 2,4-Dimethylphenol

Tanimoto metric	0.5584
Cosine metric	0.7167
Dice metric	0.7167

Total passive interactions

3,4-Xylenol	6
2,4-Dimethylphenol	5

Total active interactions

3,4-Xylenol	0
2,4-Dimethylphenol	0

+22 more

No data

Methods

Computed

Q-based

QSAR

Experimental

Permeability

No data

No transporter data found.

Data downloader (...)

Chosen membranes (0)

Chosen methods (0)

Chosen molecules (0)