Compound information
- Natural Products
- NACP23083
- Molecular Formula
- C18H30O3
- Molecular Weight
- 294.21949482 g/mol
- Structure
-
- IUPAC Name
- 15-oxooctadeca-9,12-dienoic acid
- InChI
- InChI=1S/C18H30O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)
- InChI Key
- DFJANWUFKCWCIA-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCCCC=CCC=CCC(=O)CCC
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0442558
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 5.079 |
| LogS | -4.808 | LogD | 3.225 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.0 |
| HIA | 0.971 | F20 % | 0.983 |
| F30 % | 0.641 | Caco-2 | -4.594 |
| MDCK | -4.422 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.776 | PPB | 44.12 |
| VD | 0.643 | Fu | 1.586 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.244 |
| CYP2A6 substrate | 0.244 | CYP2B6 substrate | 0.386 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.35 |
| CYP2C8 substrate | 0.432 | CYP2C9 inhibitor | 0.531 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.119 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.133 | CYP3A4 substrate | 0.012 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 3.927 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.534 | Hepatotoxicity | 0.065 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.067 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.584 | Eye Corrosion | 0.217 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.268 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.18 | IGC50 | 3.932 |
| LC50FM | 4.439 | LC50DM | 5.326 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.007 | NR-Aromatase | 0.039 |
| NR-ER | 0.428 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.83 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.255 | SR-HSE | 0.122 |
| SR-MMP | 0.118 | SR-p53 | 0.183 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.