Compound information
- Natural Products
- ZC1706537
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-(p-tolylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c1-16-7-9-17(10-8-16)15-21-11-13-22(14-12-21)19(23)20-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,23)
- InChI Key
- XXKDTCDVAVELKC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000020367186
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.305 |
| LogS | -3.601 | LogD | 3.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.918 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.958 | Caco-2 | -4.737 |
| MDCK | -4.888 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.345 | PPB | 93.538 |
| VD | 1.076 | Fu | 0.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.857 | CYP2C9 inhibitor | 0.683 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.737 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.38 | CL | 10.622 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.925 | Hepatotoxicity | 0.264 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.741 |
| FDAMDD | 0.385 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.072 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.719 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.327 | IGC50 | 3.948 |
| LC50FM | 3.738 | LC50DM | -2.093 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.429 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.535 | NR-Aromatase | 0.019 |
| NR-ER | 0.341 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.167 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.132 |
| SR-MMP | 0.021 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.