Compound information
- Natural Products
- ZC284506
- Molecular Formula
- C12H17N3O
- Molecular Weight
- 219.137162164 g/mol
- Structure
-
- IUPAC Name
- 4-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C12H17N3O/c1-10-3-2-4-11(9-10)14-5-7-15(8-6-14)12(13)16/h2-4,9H,5-8H2,1H3,(H2,13,16)
- InChI Key
- FNHQGHHQQAKSQM-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(N)=O)CC2)c1
- Source
- ZINC000001561652
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.57 Å2 | LogP | 1.44 |
| LogS | -1.947 | LogD | 1.679 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.388 | Pgp substrate | 0.869 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.949 | Caco-2 | -4.474 |
| MDCK | -4.999 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.892 | PPB | 94.088 |
| VD | 0.496 | Fu | 0.291 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.751 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.347 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.243 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.92 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.832 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 4.029 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.246 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.632 |
| FDAMDD | 0.363 | Skin Sensitization | 0.757 |
| Carcinogenicity | 0.96 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.244 | Respiratory Toxicity | 0.501 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.091 | IGC50 | 3.046 |
| LC50FM | 1.396 | LC50DM | -4.464 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.186 | NR-Aromatase | 0.023 |
| NR-ER | 0.32 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.558 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.105 |
| SR-MMP | 0.006 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.