3-Phenylpropionic Acid | MolMeDB

3-Phenylpropionic Acid

2D Structure

3D Structure

Source:

General
Identifier	MM00605
SMILES	O=C(O)CCc1ccccc1 Presented in the original dataset.
InChIKey	XMIIGOLPHOKFCH-UHFFFAOYSA-N Automatically obtained from RDkit software.
MW [Da]	150.18 Automatically obtained from RDkit software.
LogP	1.7 Automatically obtained from RDkit software.

Links
PubChem	107 Presented in the original dataset.
DrugBank	DB02024 Presented in the original dataset.
ChEBI	28631 Presented in the original dataset.
PDB	HCI Presented in the original dataset.
ChEMBL	CHEMBL851 Presented in the original dataset.

Similar entries

L-Phenylalanine

Similarity: 0.6842

Similarity to L-Phenylalanine

Tanimoto metric	0.6842
Cosine metric	0.8272
Dice metric	0.8125

Total passive interactions

3-Phenylpropionic Acid	9
L-Phenylalanine	13

Total active interactions

3-Phenylpropionic Acid	0
L-Phenylalanine	1

D-phenylalanine

Similarity: 0.6842

Similarity to D-phenylalanine

Tanimoto metric	0.6842
Cosine metric	0.8272
Dice metric	0.8125

Total passive interactions

3-Phenylpropionic Acid	9
D-phenylalanine	0

Total active interactions

3-Phenylpropionic Acid	0
D-phenylalanine	1

Phenylbutyric Acid

Similarity: 0.6048

Similarity to Phenylbutyric Acid

Tanimoto metric	0.6048
Cosine metric	0.7541
Dice metric	0.7537

Total passive interactions

3-Phenylpropionic Acid	9
Phenylbutyric Acid	5

Total active interactions

3-Phenylpropionic Acid	0
Phenylbutyric Acid	0

+26 more

No data

Methods

Computed

Mechanistic

Q-based

QSAR

Experimental

Permeability

No data

No transporter data found.

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Chosen membranes (0)

Chosen methods (0)

Chosen molecules (0)