Compound information
- Natural Products
- ZC3038385
- Molecular Formula
- C18H32O3
- Molecular Weight
- 296.235144884 g/mol
- Structure
-
- IUPAC Name
- (E)-12-oxooctadec-10-enoic acid
- InChI
- InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+
- InChI Key
- HOGGRKZIIRPLLG-NTCAYCPXSA-N
- SMILES
- CCCCCCC(=O)/C=C/CCCCCCCCC(=O)O
- Source
- ZINC000031778290
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 | 5.599 |
| LogS | -4.09 | LogD | 3.78 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.223 | Pgp substrate | 0.002 |
| HIA | 0.968 | F20 % | 0.919 |
| F30 % | 0.022 | Caco-2 | -4.634 |
| MDCK | -4.507 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.589 | PPB | 96.464 |
| VD | 0.633 | Fu | 2.026 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.186 | CYP1A2 substrate | 0.248 |
| CYP2A6 substrate | 0.31 | CYP2B6 substrate | 0.457 |
| CYP2C19 inhibitor | 0.025 | CYP2C19 substrate | 0.248 |
| CYP2C8 substrate | 0.439 | CYP2C9 inhibitor | 0.158 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.23 |
| CYP2D6 substrate | 0.1 | CYP2E1 substrate | 0.537 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.015 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.741 | CL | 2.167 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.305 | Hepatotoxicity | 0.541 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.075 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.806 | Eye Corrosion | 0.83 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.301 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.507 | IGC50 | 5.561 |
| LC50FM | 3.598 | LC50DM | 5.526 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.003 | NR-Aromatase | 0.053 |
| NR-ER | 0.337 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.205 |
| SR-ATAD5 | 0.278 | SR-HSE | 0.1 |
| SR-MMP | 0.022 | SR-p53 | 0.102 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.