Compound information
- Natural Products
- ZC2351549
- Molecular Formula
- C18H30O4
- Molecular Weight
- 310.21440944 g/mol
- Structure
-
- IUPAC Name
- (E)-9,12-dioxooctadec-10-enoic acid
- InChI
- InChI=1S/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15H,2-13H2,1H3,(H,21,22)/b15-14+
- InChI Key
- WYLMMQRVMQAKNJ-CCEZHUSRSA-N
- SMILES
- CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O
- Source
- ZINC000005540108
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 0 |
| Heteroatom Count | 4 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 4.34 |
| LogS | -3.944 | LogD | 2.744 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.926 |
| F30 % | 0.17 | Caco-2 | -4.662 |
| MDCK | -4.438 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.679 | PPB | 95.884 |
| VD | 0.575 | Fu | 1.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.264 |
| CYP2A6 substrate | 0.351 | CYP2B6 substrate | 0.444 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.258 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.159 |
| CYP2D6 substrate | 0.094 | CYP2E1 substrate | 0.253 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.025 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.832 | CL | 2.279 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.675 | Hepatotoxicity | 0.835 |
| Mutagenicity | 0.362 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.183 | Skin Sensitization | 0.928 |
| Carcinogenicity | 0.9 | Eye Corrosion | 0.366 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.164 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.191 | IGC50 | 5.004 |
| LC50FM | 3.937 | LC50DM | 5.396 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.337 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.003 | NR-Aromatase | 0.066 |
| NR-ER | 0.319 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.92 | SR-ARE | 0.265 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.052 |
| SR-MMP | 0.014 | SR-p53 | 0.166 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.