Compound information
- Natural Products
- ZC2777209
- Molecular Formula
- C18H28O3
- Molecular Weight
- 292.203844756 g/mol
- Structure
-
- IUPAC Name
- (10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
- InChI
- InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
- InChI Key
- ACHDMUPTZYZIGR-CUHSZNQNSA-N
- SMILES
- CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O
- Source
- ZINC000071404741
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 3.874 |
| LogS | -3.367 | LogD | 2.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.872 | Pgp substrate | 0.0 |
| HIA | 0.971 | F20 % | 0.986 |
| F30 % | 0.258 | Caco-2 | -4.594 |
| MDCK | -5.345 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.593 | PPB | 98.372 |
| VD | 0.53 | Fu | 0.802 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.061 | CYP1A2 substrate | 0.362 |
| CYP2A6 substrate | 0.414 | CYP2B6 substrate | 0.413 |
| CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.344 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.18 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.343 |
| CYP2D6 substrate | 0.147 | CYP2E1 substrate | 0.244 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.982 | CL | 5.716 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.609 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.38 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.318 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.672 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.062 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.853 | IGC50 | 4.325 |
| LC50FM | 4.566 | LC50DM | 5.483 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.005 | NR-Aromatase | 0.023 |
| NR-ER | 0.162 | NR-ER-LBD | 0.247 |
| NR-PPAR-gamma | 0.457 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.161 | SR-HSE | 0.018 |
| SR-MMP | 0.012 | SR-p53 | 0.123 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.