Compound information
- Natural Products
- NACP101945
- Molecular Formula
- C18H32O3
- Molecular Weight
- 296.235144884 g/mol
- Structure
-
- IUPAC Name
- 8-oxooctadec-9-enoic acid
- InChI
- InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)
- InChI Key
- PHIXKQDGLSTYQU-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCCC(=O)C=CCCCCCCCC
- CAS
- 99615-90-4
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Lineolic acids and derivatives
- Source
- CNP0079903
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 5.456 |
| LogS | -4.308 | LogD | 3.632 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.133 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.705 |
| F30 % | 0.011 | Caco-2 | -4.797 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.835 | PPB | 92.531 |
| VD | 0.695 | Fu | 2.074 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.31 | CYP1A2 substrate | 0.245 |
| CYP2A6 substrate | 0.307 | CYP2B6 substrate | 0.48 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.259 |
| CYP2C8 substrate | 0.457 | CYP2C9 inhibitor | 0.15 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.101 |
| CYP2D6 substrate | 0.102 | CYP2E1 substrate | 0.597 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.715 | CL | 2.827 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.41 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.182 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.725 | Eye Corrosion | 0.392 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.344 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.205 | IGC50 | 5.371 |
| LC50FM | 4.215 | LC50DM | 5.548 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.004 | NR-Aromatase | 0.047 |
| NR-ER | 0.333 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.83 | SR-ARE | 0.111 |
| SR-ATAD5 | 0.283 | SR-HSE | 0.137 |
| SR-MMP | 0.027 | SR-p53 | 0.105 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.