Compound information
- Natural Products
- ZC1731725
- Molecular Formula
- C17H19N3O
- Molecular Weight
- 281.152812228 g/mol
- Structure
-
- IUPAC Name
- N,4-diphenylpiperazine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,21)
- InChI Key
- SAKOVSGMQXGABX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1
- Source
- ZINC000011524117
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 3.103 |
| LogS | -3.931 | LogD | 3.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.649 | Pgp substrate | 0.447 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.903 | Caco-2 | -4.798 |
| MDCK | -4.851 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 95.797 |
| VD | 0.691 | Fu | 1.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.543 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.891 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.551 |
| CYP2C9 substrate | 0.159 | CYP2D6 inhibitor | 0.378 |
| CYP2D6 substrate | 0.934 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.877 | CL | 6.054 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.95 | Hepatotoxicity | 0.861 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.448 |
| FDAMDD | 0.148 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.785 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.343 | Respiratory Toxicity | 0.802 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.168 | IGC50 | 3.852 |
| LC50FM | 2.696 | LC50DM | -3.749 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.363 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.809 | NR-Aromatase | 0.026 |
| NR-ER | 0.708 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.29 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.615 | SR-HSE | 0.156 |
| SR-MMP | 0.194 | SR-p53 | 0.127 |
Similar covalent drugs
No similar covalent drugs found for this compound.