Compound information
- Natural Products
- ZC1131633
- Molecular Formula
- C21H21N3O4
- Molecular Weight
- 379.153206152 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H21N3O4/c1-2-19(26)22-17-5-3-4-16(14-17)21(28)24-12-10-23(11-13-24)20(27)15-6-8-18(25)9-7-15/h2-9,14,25H,1,10-13H2,(H,22,26)
- InChI Key
- GNSIVTIJBSZORO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)c1
- Source
- ZINC001545501074
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.95 Å2 | LogP | 1.159 |
| LogS | -2.804 | LogD | 1.311 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.558 |
| HIA | 0.964 | F20 % | 0.039 |
| F30 % | 0.004 | Caco-2 | -4.924 |
| MDCK | -5.182 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.083 | PPB | 72.925 |
| VD | 0.974 | Fu | 1.277 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.288 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.263 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.711 | CYP2E1 substrate | 0.53 |
| CYP3A4 inhibitor | 0.179 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 0.414 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.298 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.291 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.158 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.362 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.088 | IGC50 | 3.489 |
| LC50FM | -8.842 | LC50DM | -3.736 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.504 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.584 | NR-Aromatase | 0.024 |
| NR-ER | 0.864 | NR-ER-LBD | 0.84 |
| NR-PPAR-gamma | 0.474 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.759 | SR-HSE | 0.459 |
| SR-MMP | 0.298 | SR-p53 | 0.706 |
Similar covalent drugs
No similar covalent drugs found for this compound.