Compound information
- Natural Products
- NACP3853
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.21949482 g/mol
- Structure
-
- IUPAC Name
- 3-(3-pentadeca-2,4,6,9-tetraenyloxiran-2-yl)propanoic acid
- InChI
- InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)
- InChI Key
- ANXVUHHMAOYZPG-UHFFFAOYSA-N
- SMILES
- O=C(O)CCC1OC1CC=CC=CC=CCC=CCCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0314079
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.83 Å2 | LogP | 5.671 |
| LogS | -4.724 | LogD | 3.935 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.001 |
| HIA | 0.968 | F20 % | 0.989 |
| F30 % | 0.948 | Caco-2 | -4.582 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 88.31 |
| VD | 0.935 | Fu | 1.275 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.102 | CYP1A2 substrate | 0.335 |
| CYP2A6 substrate | 0.423 | CYP2B6 substrate | 0.482 |
| CYP2C19 inhibitor | 0.056 | CYP2C19 substrate | 0.283 |
| CYP2C8 substrate | 0.502 | CYP2C9 inhibitor | 0.463 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.127 |
| CYP2D6 substrate | 0.158 | CYP2E1 substrate | 0.291 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.026 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.549 | CL | 5.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.371 | Hepatotoxicity | 0.628 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.833 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.951 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.772 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.765 | IGC50 | 4.016 |
| LC50FM | 6.199 | LC50DM | 6.137 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.805 |
| NR-AhR | 0.003 | NR-Aromatase | 0.285 |
| NR-ER | 0.171 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.94 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.611 | SR-HSE | 0.952 |
| SR-MMP | 0.025 | SR-p53 | 0.944 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.