Compound information
- Natural Products
- NACP116040
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.240230264 g/mol
- Structure
-
- IUPAC Name
- icosa-2,8,11,14-tetraenoic acid
- InChI
- InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)
- InChI Key
- RGPJKRHJQKFQAT-UHFFFAOYSA-N
- SMILES
- O=C(O)C=CCCCCC=CCC=CCC=CCCCCC
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0465174
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 0 |
| Heteroatom Count | 2 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 7.116 |
| LogS | -6.447 | LogD | 5.093 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.0 |
| HIA | 0.96 | F20 % | 0.988 |
| F30 % | 0.707 | Caco-2 | -4.493 |
| MDCK | -4.217 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.143 | PPB | 94.538 |
| VD | 0.855 | Fu | 2.047 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.042 | CYP1A2 substrate | 0.294 |
| CYP2A6 substrate | 0.381 | CYP2B6 substrate | 0.424 |
| CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.293 |
| CYP2C8 substrate | 0.457 | CYP2C9 inhibitor | 0.831 |
| CYP2C9 substrate | 0.072 | CYP2D6 inhibitor | 0.783 |
| CYP2D6 substrate | 0.19 | CYP2E1 substrate | 0.736 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.009 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.824 | CL | 3.961 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.926 | Hepatotoxicity | 0.074 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.27 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.177 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.934 | Respiratory Toxicity | 0.44 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.421 | IGC50 | 4.706 |
| LC50FM | 5.466 | LC50DM | 6.177 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.007 | NR-Aromatase | 0.045 |
| NR-ER | 0.37 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.814 | SR-ARE | 0.213 |
| SR-ATAD5 | 0.258 | SR-HSE | 0.429 |
| SR-MMP | 0.867 | SR-p53 | 0.178 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.