Compound information
- Natural Products
- ZC1680641
- Molecular Formula
- C18H21N3O
- Molecular Weight
- 295.168462292 g/mol
- Structure
-
- IUPAC Name
- 4-(m-tolyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O/c1-15-6-5-9-17(14-15)20-10-12-21(13-11-20)18(22)19-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,19,22)
- InChI Key
- YICBVNCNIGZOSW-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(=O)Nc3ccccc3)CC2)c1
- Source
- ZINC000009378996
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.589 |
| LogS | -4.373 | LogD | 3.749 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.89 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.939 | Caco-2 | -4.774 |
| MDCK | -5.036 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 98.658 |
| VD | 0.747 | Fu | 1.642 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.069 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.668 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.293 |
| CYP2C9 substrate | 0.414 | CYP2D6 inhibitor | 0.33 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.233 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.871 | CL | 5.205 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.932 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.327 |
| FDAMDD | 0.396 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.86 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.136 | Respiratory Toxicity | 0.441 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.134 | IGC50 | 4.053 |
| LC50FM | 3.061 | LC50DM | -3.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.799 | NR-Aromatase | 0.028 |
| NR-ER | 0.645 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.289 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.617 | SR-HSE | 0.122 |
| SR-MMP | 0.151 | SR-p53 | 0.105 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.