Compound information
- Natural Products
- NACP143496
- Molecular Formula
- C18H32O3
- Molecular Weight
- 296.235144884 g/mol
- Structure
-
- IUPAC Name
- 7-oxooctadec-11-enoic acid
- InChI
- InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8H,2-6,9-16H2,1H3,(H,20,21)
- InChI Key
- VWEWTQPRFPEQEU-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCC(=O)CCCC=CCCCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Lineolic acids and derivatives
- Source
- CNP0294813
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 | 5.266 |
| LogS | -4.593 | LogD | 3.464 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.486 | Pgp substrate | 0.003 |
| HIA | 0.902 | F20 % | 0.928 |
| F30 % | 0.024 | Caco-2 | -4.666 |
| MDCK | -4.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 68.431 |
| VD | 0.67 | Fu | 1.749 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.773 | CYP1A2 substrate | 0.223 |
| CYP2A6 substrate | 0.229 | CYP2B6 substrate | 0.326 |
| CYP2C19 inhibitor | 0.047 | CYP2C19 substrate | 0.333 |
| CYP2C8 substrate | 0.367 | CYP2C9 inhibitor | 0.284 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.391 |
| CYP2D6 substrate | 0.087 | CYP2E1 substrate | 0.191 |
| CYP3A4 inhibitor | 0.103 | CYP3A4 substrate | 0.011 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.871 | CL | 3.121 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.033 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.08 | Skin Sensitization | 0.557 |
| Carcinogenicity | 0.641 | Eye Corrosion | 0.295 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.556 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.254 | IGC50 | 4.144 |
| LC50FM | 3.978 | LC50DM | 5.046 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.218 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.005 | NR-Aromatase | 0.042 |
| NR-ER | 0.436 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.084 |
| SR-ATAD5 | 0.246 | SR-HSE | 0.136 |
| SR-MMP | 0.307 | SR-p53 | 0.161 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.