Compound information
- Natural Products
- ZC1132163
- Molecular Formula
- C21H21N3O4
- Molecular Weight
- 379.153206152 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H21N3O4/c1-2-19(26)22-17-7-3-5-15(13-17)20(27)23-9-11-24(12-10-23)21(28)16-6-4-8-18(25)14-16/h2-8,13-14,25H,1,9-12H2,(H,22,26)
- InChI Key
- NIYUJGOUZMFOJT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)c1
- Source
- ZINC001566385832
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 | 1.316 |
| LogS | -2.64 | LogD | 1.552 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.094 |
| HIA | 0.963 | F20 % | 0.014 |
| F30 % | 0.004 | Caco-2 | -4.98 |
| MDCK | -5.261 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.18 | PPB | 79.124 |
| VD | 1.001 | Fu | 1.257 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.424 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.681 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.72 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.286 |
| CYP2D6 substrate | 0.672 | CYP2E1 substrate | 0.475 |
| CYP3A4 inhibitor | 0.681 | CYP3A4 substrate | 0.927 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.899 | CL | 0.452 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.4 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.41 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.411 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.064 | IGC50 | 3.364 |
| LC50FM | -7.506 | LC50DM | -3.202 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.492 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.577 | NR-Aromatase | 0.023 |
| NR-ER | 0.837 | NR-ER-LBD | 0.739 |
| NR-PPAR-gamma | 0.403 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.723 | SR-HSE | 0.413 |
| SR-MMP | 0.298 | SR-p53 | 0.614 |
Similar covalent drugs
No similar covalent drugs found for this compound.