Compound information
- Natural Products
- ZC3495547
- Molecular Formula
- C31H50O5
- Molecular Weight
- 502.3658247 g/mol
- Structure
-
- IUPAC Name
- ethyl (2S)-2-(2-octadecoxybenzoyl)-3-oxo-butanoate
- InChI
- InChI=1S/C31H50O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-36-28-24-21-20-23-27(28)30(33)29(26(3)32)31(34)35-5-2/h20-21,23-24,29H,4-19,22,25H2,1-3H3/t29-/m0/s1
- InChI Key
- DLMPGXNICRORFT-LJAQVGFWSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@H](C(C)=O)C(=O)OCC
- Source
- ZINC000100740184
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 23 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.67 Å2 | LogP | 9.783 |
| LogS | -6.958 | LogD | 5.19 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.907 | Pgp substrate | 0.003 |
| HIA | 0.978 | F20 % | 0.144 |
| F30 % | 0.066 | Caco-2 | -4.479 |
| MDCK | -4.508 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 94.878 |
| VD | 1.473 | Fu | 2.861 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.209 |
| CYP2A6 substrate | 0.269 | CYP2B6 substrate | 0.424 |
| CYP2C19 inhibitor | 0.484 | CYP2C19 substrate | 0.507 |
| CYP2C8 substrate | 0.337 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.881 |
| CYP2D6 substrate | 0.087 | CYP2E1 substrate | 0.552 |
| CYP3A4 inhibitor | 0.76 | CYP3A4 substrate | 0.023 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.059 | CL | 6.259 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.955 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.379 |
| FDAMDD | 0.07 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.049 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.306 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.47 | IGC50 | 7.115 |
| LC50FM | 4.176 | LC50DM | 6.278 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.042 | NR-Aromatase | 0.18 |
| NR-ER | 0.318 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.618 | SR-ARE | 0.162 |
| SR-ATAD5 | 0.291 | SR-HSE | 0.478 |
| SR-MMP | 0.031 | SR-p53 | 0.222 |
Similar covalent drugs
No similar covalent drugs found for this compound.