Compound information
- Natural Products
- NACP48569
- Molecular Formula
- C19H32O3
- Molecular Weight
- 308.235144884 g/mol
- Structure
-
- IUPAC Name
- methyl 13-oxooctadeca-9,11-dienoate
- InChI
- InChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16H,3-7,9,11-12,14-15,17H2,1-2H3
- InChI Key
- HUDBAHZLUKDZOP-UHFFFAOYSA-N
- SMILES
- O=C(OC)CCCCCCCC=CC=CC(=O)CCCCC
- CAS
- 119051-89-7
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Lineolic acids and derivatives
- Source
- CNP0206103
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 5.745 |
| LogS | -5.158 | LogD | 4.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.408 |
| F30 % | 0.004 | Caco-2 | -4.453 |
| MDCK | -4.38 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 74.56 |
| VD | 0.911 | Fu | 1.761 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.958 | CYP1A2 substrate | 0.245 |
| CYP2A6 substrate | 0.268 | CYP2B6 substrate | 0.32 |
| CYP2C19 inhibitor | 0.523 | CYP2C19 substrate | 0.249 |
| CYP2C8 substrate | 0.376 | CYP2C9 inhibitor | 0.298 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.459 |
| CYP2D6 substrate | 0.112 | CYP2E1 substrate | 0.131 |
| CYP3A4 inhibitor | 0.75 | CYP3A4 substrate | 0.01 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.641 | CL | 5.292 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.988 | Hepatotoxicity | 0.791 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.62 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.223 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.893 | Respiratory Toxicity | 0.236 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.796 | IGC50 | 4.831 |
| LC50FM | 5.802 | LC50DM | 5.873 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.404 |
| NR-AhR | 0.004 | NR-Aromatase | 0.094 |
| NR-ER | 0.174 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.844 | SR-ARE | 0.738 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.856 |
| SR-MMP | 0.027 | SR-p53 | 0.677 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.