Compound information
- Natural Products
- ZC1207917
- Molecular Formula
- C17H19N3O2
- Molecular Weight
- 297.147726848 g/mol
- Structure
-
- IUPAC Name
- 4-(2-hydroxyphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O2/c21-16-9-5-4-8-15(16)19-10-12-20(13-11-19)17(22)18-14-6-2-1-3-7-14/h1-9,21H,10-13H2,(H,18,22)
- InChI Key
- JVNJSZMXBFUCQO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccccc2O)CC1
- Source
- ZINC000009378814
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 55.81 Å2 | LogP | 3.043 |
| LogS | -3.944 | LogD | 3.048 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.509 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.862 | Caco-2 | -4.807 |
| MDCK | -4.982 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 90.934 |
| VD | 0.828 | Fu | 1.446 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.17 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.539 |
| CYP2C8 substrate | 0.633 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 0.254 | CYP2D6 inhibitor | 0.479 |
| CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.103 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.957 | CL | 7.256 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.803 | Hepatotoxicity | 0.471 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.583 |
| FDAMDD | 0.129 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.459 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.298 | Respiratory Toxicity | 0.865 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.05 | IGC50 | 3.706 |
| LC50FM | 2.688 | LC50DM | -1.485 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.469 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.855 | NR-Aromatase | 0.032 |
| NR-ER | 0.694 | NR-ER-LBD | 0.465 |
| NR-PPAR-gamma | 0.37 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.213 |
| SR-MMP | 0.644 | SR-p53 | 0.496 |
Similar covalent drugs
No similar covalent drugs found for this compound.