Compound information
- Natural Products
- ZC886558
- Molecular Formula
- C19H21N3O2
- Molecular Weight
- 323.163376912 g/mol
- Structure
-
- IUPAC Name
- N-benzoyl-4-benzyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21N3O2/c23-18(17-9-5-2-6-10-17)20-19(24)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,20,23,24)
- InChI Key
- PNFVYNOFBMTGQL-UHFFFAOYSA-N
- SMILES
- O=C(NC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
- Source
- ZINC000021487198
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 2.155 |
| LogS | -3.11 | LogD | 2.681 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.981 |
| HIA | 0.86 | F20 % | 0.988 |
| F30 % | 0.802 | Caco-2 | -4.855 |
| MDCK | -5.117 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.282 | PPB | 76.059 |
| VD | 1.175 | Fu | 1.034 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.713 | CYP2C19 substrate | 0.649 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.684 |
| CYP2C9 substrate | 0.317 | CYP2D6 inhibitor | 0.517 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.746 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.786 | CL | 6.109 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.84 | Hepatotoxicity | 0.132 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.582 |
| FDAMDD | 0.313 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.119 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.348 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.229 | IGC50 | 3.442 |
| LC50FM | 3.169 | LC50DM | -2.684 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.365 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.067 | NR-Aromatase | 0.016 |
| NR-ER | 0.321 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.742 |
| SR-ATAD5 | 0.385 | SR-HSE | 0.126 |
| SR-MMP | 0.019 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.