Compound information
- Natural Products
- NACP10116
- Molecular Formula
- C18H32O3
- Molecular Weight
- 296.235144884 g/mol
- Structure
-
- IUPAC Name
- 9-oxooctadec-12-enoic acid
- InChI
- InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21)
- InChI Key
- BKJBXNYJVJPQLE-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCCCC(=O)CCC=CCCCCC
- CAS
- 112543-32-5
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Lineolic acids and derivatives
- Source
- CNP0181450
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 5.319 |
| LogS | -4.687 | LogD | 3.434 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.433 | Pgp substrate | 0.002 |
| HIA | 0.943 | F20 % | 0.975 |
| F30 % | 0.107 | Caco-2 | -4.672 |
| MDCK | -4.538 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 69.271 |
| VD | 0.651 | Fu | 1.726 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.876 | CYP1A2 substrate | 0.206 |
| CYP2A6 substrate | 0.221 | CYP2B6 substrate | 0.314 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.294 |
| CYP2C8 substrate | 0.366 | CYP2C9 inhibitor | 0.196 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.246 |
| CYP2D6 substrate | 0.081 | CYP2E1 substrate | 0.183 |
| CYP3A4 inhibitor | 0.072 | CYP3A4 substrate | 0.011 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.859 | CL | 3.107 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.124 | Hepatotoxicity | 0.037 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.103 | Skin Sensitization | 0.43 |
| Carcinogenicity | 0.63 | Eye Corrosion | 0.218 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.553 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.177 | IGC50 | 4.086 |
| LC50FM | 3.954 | LC50DM | 5.071 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.297 |
| NR-AhR | 0.005 | NR-Aromatase | 0.043 |
| NR-ER | 0.439 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.087 |
| SR-ATAD5 | 0.249 | SR-HSE | 0.131 |
| SR-MMP | 0.269 | SR-p53 | 0.17 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.