Compound information
- Natural Products
- NACP17674
- Molecular Formula
- C17H26O3
- Molecular Weight
- 278.188194692 g/mol
- Structure
-
- IUPAC Name
- methyl 6-oxohexadeca-7,9,12-trienoate
- InChI
- InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-13-16(18)14-11-12-15-17(19)20-2/h5-6,8-10,13H,3-4,7,11-12,14-15H2,1-2H3
- InChI Key
- CLZBNYDGPLLXOL-UHFFFAOYSA-N
- SMILES
- O=C(OC)CCCCC(=O)C=CC=CCC=CCCC
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0427979
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 4.334 |
| LogS | -4.497 | LogD | 3.522 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.003 |
| HIA | 0.971 | F20 % | 0.982 |
| F30 % | 0.402 | Caco-2 | -4.441 |
| MDCK | -4.35 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 79.307 |
| VD | 0.491 | Fu | 0.84 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.267 |
| CYP2A6 substrate | 0.237 | CYP2B6 substrate | 0.277 |
| CYP2C19 inhibitor | 0.447 | CYP2C19 substrate | 0.216 |
| CYP2C8 substrate | 0.434 | CYP2C9 inhibitor | 0.683 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.076 |
| CYP2D6 substrate | 0.161 | CYP2E1 substrate | 0.128 |
| CYP3A4 inhibitor | 0.819 | CYP3A4 substrate | 0.011 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.908 | CL | 8.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.916 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.257 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.496 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.568 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.622 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.742 | IGC50 | 4.679 |
| LC50FM | 5.659 | LC50DM | 6.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.52 |
| NR-AhR | 0.004 | NR-Aromatase | 0.044 |
| NR-ER | 0.171 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.784 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.463 | SR-HSE | 0.847 |
| SR-MMP | 0.014 | SR-p53 | 0.732 |
Similar covalent drugs
No similar covalent drugs found for this compound.