Compound information
- Natural Products
- ZC90724
- Molecular Formula
- C12H17N3O
- Molecular Weight
- 219.137162164 g/mol
- Structure
-
- IUPAC Name
- 4-benzylpiperazine-1-carboxamide
- InChI
- InChI=1S/C12H17N3O/c13-12(16)15-8-6-14(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,16)
- InChI Key
- DFVMGPBDKDGCQY-UHFFFAOYSA-N
- SMILES
- NC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019803612
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.57 Å2 | LogP | 0.717 |
| LogS | -1.13 | LogD | 0.87 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.972 |
| HIA | 0.941 | F20 % | 0.985 |
| F30 % | 0.453 | Caco-2 | -4.749 |
| MDCK | -4.734 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.963 | PPB | 58.92 |
| VD | 1.529 | Fu | 0.102 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.651 |
| CYP2A6 substrate | 0.89 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.145 | CYP2C19 substrate | 0.749 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.448 | CYP2D6 inhibitor | 0.215 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.882 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.779 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.144 | CL | 6.951 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.445 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.727 |
| FDAMDD | 0.167 | Skin Sensitization | 0.911 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.069 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.121 | IGC50 | 2.926 |
| LC50FM | 1.895 | LC50DM | -2.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.473 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.019 | NR-Aromatase | 0.017 |
| NR-ER | 0.299 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.125 | SR-ARE | 0.216 |
| SR-ATAD5 | 0.303 | SR-HSE | 0.116 |
| SR-MMP | 0.007 | SR-p53 | 0.023 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.