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Alpha-Carboxy-p-Toluic Acid

2D Structure
3D Structure
Source:
General
Identifier MM00618
SMILES O=C(O)Cc1ccc(C(=O)O)cc1
InChIKey DMEDOWYXHVUPMO-UHFFFAOYSA-N
MW [Da] 180.16

Automatically obtained from RDkit software.
LogP 1.01

Automatically obtained from RDkit software.
Links

PubChem

 220005

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Alpha-Carbamoyl-p-Toluic Acid
Similarity: 0.7276
Similarity to Alpha-Carbamoyl-p-Toluic Acid
Tanimoto metric 0.7276
Cosine metric 0.8424
Dice metric 0.8424
MW:
179.18
PI:
4
Total passive interactions
Alpha-Carboxy-p-Toluic Acid
 3
Alpha-Carbamoyl-p-Toluic Acid
 4
LogP:
0.41
AI:
0
Total active interactions
Alpha-Carboxy-p-Toluic Acid
 0
Alpha-Carbamoyl-p-Toluic Acid
 0
(r)-4-carboxyphenylglycine
Similarity: 0.7177
Similarity to (r)-4-carboxyphenylglycine
Tanimoto metric 0.7177
Cosine metric 0.8472
Dice metric 0.8356
MW:
195.17
PI:
1
Total passive interactions
Alpha-Carboxy-p-Toluic Acid
 3
(r)-4-carboxyphenylglycine
 1
LogP:
0.47
AI:
0
Total active interactions
Alpha-Carboxy-p-Toluic Acid
 0
(r)-4-carboxyphenylglycine
 0
Alpha-Cyano-p-Toluic Acid
Similarity: 0.6824
Similarity to Alpha-Cyano-p-Toluic Acid
Tanimoto metric 0.6824
Cosine metric 0.8136
Dice metric 0.8112
MW:
161.16
PI:
4
Total passive interactions
Alpha-Carboxy-p-Toluic Acid
 3
Alpha-Cyano-p-Toluic Acid
 4
LogP:
1.45
AI:
0
Total active interactions
Alpha-Carboxy-p-Toluic Acid
 0
Alpha-Cyano-p-Toluic Acid
 0
+48 more

No data

Methods

Computed
Q-based
QSAR
Experimental
Permeability

No data

No transporter data found.