Compound information
- Natural Products
- NACP49764
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.21949482 g/mol
- Structure
-
- IUPAC Name
- 9-hydroxyicosa-2,5,7,11,14-pentaenoic acid
- InChI
- InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-15,17-19,21H,2-5,8,12,16H2,1H3,(H,22,23)
- InChI Key
- HYIMLVVUIPGBLR-UHFFFAOYSA-N
- SMILES
- O=C(O)C=CCC=CC=CC(O)CC=CCC=CCCCCC
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0429737
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 5.309 |
| LogS | -5.212 | LogD | 3.782 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.467 | Caco-2 | -4.636 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 85.946 |
| VD | 0.846 | Fu | 1.424 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.059 | CYP1A2 substrate | 0.358 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.083 | CYP2C19 substrate | 0.352 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.817 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.831 |
| CYP2D6 substrate | 0.243 | CYP2E1 substrate | 0.249 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.018 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.798 | CL | 6.846 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.69 | Hepatotoxicity | 0.73 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.775 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.901 | Respiratory Toxicity | 0.86 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.836 | IGC50 | 3.777 |
| LC50FM | 6.072 | LC50DM | 6.07 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.335 |
| NR-AhR | 0.003 | NR-Aromatase | 0.077 |
| NR-ER | 0.278 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.807 | SR-ARE | 0.95 |
| SR-ATAD5 | 0.311 | SR-HSE | 0.823 |
| SR-MMP | 0.03 | SR-p53 | 0.518 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.