Compound information
- Natural Products
- ZC1233429
- Molecular Formula
- C20H25N3O
- Molecular Weight
- 323.19976242 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(2-phenylethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25N3O/c24-20(21-12-11-18-7-3-1-4-8-18)23-15-13-22(14-16-23)17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,21,24)
- InChI Key
- UAPMWGVEXIPEJG-UHFFFAOYSA-N
- SMILES
- O=C(NCCc1ccccc1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000017115707
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.887 |
| LogS | -3.203 | LogD | 3.198 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.957 | Pgp substrate | 0.984 |
| HIA | 0.957 | F20 % | 0.964 |
| F30 % | 0.102 | Caco-2 | -4.522 |
| MDCK | -4.89 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.518 | PPB | 94.343 |
| VD | 2.196 | Fu | 1.156 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.722 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.701 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.692 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.989 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.516 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.518 | CL | 6.363 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.884 | Hepatotoxicity | 0.081 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.845 |
| FDAMDD | 0.551 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.88 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.49 | IGC50 | 4.028 |
| LC50FM | 2.562 | LC50DM | -4.518 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.464 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.039 | NR-Aromatase | 0.016 |
| NR-ER | 0.322 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.675 |
| SR-ATAD5 | 0.316 | SR-HSE | 0.166 |
| SR-MMP | 0.012 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.