Compound information
- Natural Products
- NACP98764
- Molecular Formula
- C18H32O3
- Molecular Weight
- 296.235144884 g/mol
- Structure
-
- IUPAC Name
- 9-oxooctadec-13-enoic acid
- InChI
- InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h5-6H,2-4,7-16H2,1H3,(H,20,21)
- InChI Key
- OVRTWMXZJDPGEQ-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCCCC(=O)CCCC=CCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Lineolic acids and derivatives
- Source
- CNP0151855
Warheads
- Carbonyl
-
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 | 5.259 |
| LogS | -4.574 | LogD | 3.459 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.582 | Pgp substrate | 0.003 |
| HIA | 0.899 | F20 % | 0.947 |
| F30 % | 0.028 | Caco-2 | -4.657 |
| MDCK | -4.674 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 67.214 |
| VD | 0.66 | Fu | 1.774 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.787 | CYP1A2 substrate | 0.224 |
| CYP2A6 substrate | 0.228 | CYP2B6 substrate | 0.332 |
| CYP2C19 inhibitor | 0.043 | CYP2C19 substrate | 0.322 |
| CYP2C8 substrate | 0.361 | CYP2C9 inhibitor | 0.282 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.39 |
| CYP2D6 substrate | 0.086 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.1 | CYP3A4 substrate | 0.011 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 3.108 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.034 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.08 | Skin Sensitization | 0.464 |
| Carcinogenicity | 0.636 | Eye Corrosion | 0.304 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.561 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.24 | IGC50 | 4.162 |
| LC50FM | 3.983 | LC50DM | 5.046 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.005 | NR-Aromatase | 0.042 |
| NR-ER | 0.437 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.248 | SR-HSE | 0.135 |
| SR-MMP | 0.31 | SR-p53 | 0.161 |
Similar covalent drugs
No similar covalent drugs found for this compound.