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Octanoic Acid

2D Structure
3D Structure
Source:
General
Identifier MM00676
SMILES CCCCCCCC(=O)O
InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-N
MW [Da] 144.21

Automatically obtained from RDkit software.
LogP 2.43

Automatically obtained from RDkit software.
Links

PubChem

 379

DrugBank

 DB04519

ChEBI

 28837

PDB

 OCA

ChEMBL

 CHEMBL324846
Similar entries
Palmitic Acid
Similarity: 1
Similarity to Palmitic Acid
Tanimoto metric 1
Cosine metric 1
Dice metric 1
MW:
256.43
PI:
5
Total passive interactions
Octanoic Acid
 6
Palmitic Acid
 5
LogP:
5.55
AI:
0
Total active interactions
Octanoic Acid
 1
Palmitic Acid
 0
Capric Acid
Similarity: 1
Similarity to Capric Acid
Tanimoto metric 1
Cosine metric 1
Dice metric 1
MW:
172.27
PI:
5
Total passive interactions
Octanoic Acid
 6
Capric Acid
 5
LogP:
3.21
AI:
0
Total active interactions
Octanoic Acid
 1
Capric Acid
 0
12-Hydroxydodecanoic Acid
Similarity: 1
Similarity to 12-Hydroxydodecanoic Acid
Tanimoto metric 1
Cosine metric 1
Dice metric 1
MW:
216.32
PI:
12
Total passive interactions
Octanoic Acid
 6
12-Hydroxydodecanoic Acid
 12
LogP:
2.96
AI:
0
Total active interactions
Octanoic Acid
 1
12-Hydroxydodecanoic Acid
 0
+375 more

No data

Methods

Computed
Q-based
QSAR

No data

Hide empty columns:
Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC22A11
Non-inhibitor
3.63

Babu E, Takeda M, Narikawa S, Kobayashi Y, Enomoto A, Tojo A, Cha SH, Sekine T, Sakthisekaran D, Endou H.: Role of human organic anion transporter 4 in the transport of ochratoxin A. Biochim Biophys Acta, Volume 1590 (1-3), 2002

Babu E, Takeda M, Narikawa S, Kobayashi Y, Enomoto A, Tojo A, Cha SH, Sekine T, Sakthisekaran D, Endou H.: Role of human organic anion transporter 4 in the transport of ochratoxin A. Biochim Biophys Acta, Volume 1590 (1-3), 2002

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024