Compound information
- Natural Products
- ZC3087133
- Molecular Formula
- C22H36ClNO2
- Molecular Weight
- 381.243457072 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(2-tetradecoxyphenyl)acetamide
- InChI
- InChI=1S/C22H36ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26-21-17-14-13-16-20(21)24-22(25)19-23/h13-14,16-17H,2-12,15,18-19H2,1H3,(H,24,25)
- InChI Key
- OPQIDDJLKSFRCY-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCOc1ccccc1NC(=O)CCl
- Source
- ZINC000101022768
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 7.545 |
| LogS | -6.374 | LogD | 4.833 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.891 | Pgp substrate | 0.002 |
| HIA | 0.97 | F20 % | 0.256 |
| F30 % | 0.028 | Caco-2 | -4.515 |
| MDCK | -4.51 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.517 | PPB | 95.541 |
| VD | 0.98 | Fu | 2.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.372 |
| CYP2A6 substrate | 0.396 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.711 | CYP2C19 substrate | 0.439 |
| CYP2C8 substrate | 0.513 | CYP2C9 inhibitor | 0.234 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.711 |
| CYP2D6 substrate | 0.16 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.315 | CYP3A4 substrate | 0.292 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.303 | CL | 5.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.838 | Hepatotoxicity | 0.917 |
| Mutagenicity | 0.249 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.031 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.965 |
| Eye Irritation | 0.875 | Respiratory Toxicity | 0.536 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.154 | IGC50 | 5.962 |
| LC50FM | 5.089 | LC50DM | 5.682 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.508 | NR-Aromatase | 0.473 |
| NR-ER | 0.551 | NR-ER-LBD | 0.584 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.967 |
| SR-ATAD5 | 0.804 | SR-HSE | 0.933 |
| SR-MMP | 0.148 | SR-p53 | 0.893 |
Similar covalent drugs
No similar covalent drugs found for this compound.