Compound information
- Natural Products
- ZC2118583
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- 4-(2,4-dimethylphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c1-15-8-9-18(16(2)14-15)21-10-12-22(13-11-21)19(23)20-17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,20,23)
- InChI Key
- CKXFVQSOHWYWAP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C)c1
- Source
- ZINC000002871198
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 4.06 |
| LogS | -5.028 | LogD | 3.983 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.945 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.979 | Caco-2 | -4.78 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 97.725 |
| VD | 0.964 | Fu | 1.624 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.748 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.865 | CYP2C9 inhibitor | 0.803 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.205 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.248 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.743 | CL | 4.934 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.824 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.282 |
| FDAMDD | 0.432 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.98 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.061 | Respiratory Toxicity | 0.236 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.511 | IGC50 | 3.975 |
| LC50FM | 3.472 | LC50DM | -3.955 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.777 | NR-Aromatase | 0.063 |
| NR-ER | 0.569 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.277 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.529 | SR-HSE | 0.121 |
| SR-MMP | 0.108 | SR-p53 | 0.16 |
Similar covalent drugs
No similar covalent drugs found for this compound.