Compound information
- Natural Products
- NACP105856
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.21949482 g/mol
- Structure
-
- IUPAC Name
- 7-(3-undeca-2,5-dienylideneoxiran-2-yl)hept-5-enoic acid
- InChI
- InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,15,19H,2-5,8,11,14,16-17H2,1H3,(H,21,22)
- InChI Key
- PVKOQJATMIOZNV-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCC=CCC1OC1=CC=CCC=CCCCCC
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0432909
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 | 5.843 |
| LogS | -5.53 | LogD | 4.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.975 | Pgp substrate | 0.001 |
| HIA | 0.941 | F20 % | 0.989 |
| F30 % | 0.875 | Caco-2 | -4.655 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.804 | PPB | 91.866 |
| VD | 0.535 | Fu | 1.786 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.847 | CYP1A2 substrate | 0.267 |
| CYP2A6 substrate | 0.317 | CYP2B6 substrate | 0.316 |
| CYP2C19 inhibitor | 0.119 | CYP2C19 substrate | 0.193 |
| CYP2C8 substrate | 0.453 | CYP2C9 inhibitor | 0.668 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.16 | CYP2E1 substrate | 0.182 |
| CYP3A4 inhibitor | 0.224 | CYP3A4 substrate | 0.013 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 5.127 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.647 | Hepatotoxicity | 0.083 |
| Mutagenicity | 0.118 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.335 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.705 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.763 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.826 | IGC50 | 3.615 |
| LC50FM | 5.612 | LC50DM | 6.092 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.431 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.006 | NR-Aromatase | 0.271 |
| NR-ER | 0.356 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.67 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.695 |
| SR-MMP | 0.239 | SR-p53 | 0.623 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.