Compound information
- Natural Products
- NACP155702
- Molecular Formula
- C19H32O3
- Molecular Weight
- 308.235144884 g/mol
- Structure
-
- IUPAC Name
- methyl 9-oxooctadeca-10,12-dienoate
- InChI
- InChI=1S/C19H32O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15H,3-6,8,10-11,13-14,16-17H2,1-2H3
- InChI Key
- XOSMLGFHFPGNQV-UHFFFAOYSA-N
- SMILES
- O=C(OC)CCCCCCCC(=O)C=CC=CCCCCC
- CAS
- 64265-96-9
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Lineolic acids and derivatives
- Source
- CNP0134334
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 | 0.966 | F20 % | 0.387 |
| F30 % | 0.004 | Caco-2 | -4.454 |
| MDCK | -4.379 |
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 | 0.959 | CYP1A2 substrate | 0.247 |
| CYP2A6 substrate | 0.267 | CYP2B6 substrate | 0.32 |
| CYP2C19 inhibitor | 0.546 | CYP2C19 substrate | 0.246 |
| CYP2C8 substrate | 0.377 | CYP2C9 inhibitor | 0.314 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.464 |
| CYP2D6 substrate | 0.114 | CYP2E1 substrate | 0.13 |
| CYP3A4 inhibitor | 0.756 | 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 | 0.793 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.622 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.224 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.893 | Respiratory Toxicity | 0.236 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.799 | IGC50 | 4.823 |
| LC50FM | 5.798 | LC50DM | 5.871 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.405 |
| NR-AhR | 0.004 | NR-Aromatase | 0.097 |
| NR-ER | 0.174 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.739 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.856 |
| SR-MMP | 0.028 | SR-p53 | 0.679 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.