Compound information
- Natural Products
- NACP32587
- Molecular Formula
- C17H26O2
- Molecular Weight
- 262.193280072 g/mol
- Structure
-
- IUPAC Name
- heptadeca-2,5,8,11-tetraenoic acid
- InChI
- InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h6-7,9-10,12-13,15-16H,2-5,8,11,14H2,1H3,(H,18,19)
- InChI Key
- FNRXVXCSSFNMSP-UHFFFAOYSA-N
- SMILES
- O=C(O)C=CCC=CCC=CCC=CCCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0174576
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 0 |
| Heteroatom Count | 2 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 5.776 |
| LogS | -6.101 | LogD | 4.33 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.0 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.897 | Caco-2 | -4.466 |
| MDCK | -4.256 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.247 | PPB | 89.146 |
| VD | 0.844 | Fu | 1.772 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.347 |
| CYP2A6 substrate | 0.433 | CYP2B6 substrate | 0.498 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.308 |
| CYP2C8 substrate | 0.511 | CYP2C9 inhibitor | 0.883 |
| CYP2C9 substrate | 0.585 | CYP2D6 inhibitor | 0.362 |
| CYP2D6 substrate | 0.295 | CYP2E1 substrate | 0.735 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 4.667 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.92 | Hepatotoxicity | 0.292 |
| Mutagenicity | 0.407 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.258 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.928 | Respiratory Toxicity | 0.623 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.369 | IGC50 | 4.071 |
| LC50FM | 5.54 | LC50DM | 6.158 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.393 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.007 | NR-Aromatase | 0.044 |
| NR-ER | 0.349 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.736 | SR-ARE | 0.228 |
| SR-ATAD5 | 0.279 | SR-HSE | 0.264 |
| SR-MMP | 0.102 | SR-p53 | 0.079 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.