Compound information
- Natural Products
- ZC2118930
- Molecular Formula
- C20H25N3O
- Molecular Weight
- 323.19976242 g/mol
- Structure
-
- IUPAC Name
- 4-(2,3-dimethylphenyl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25N3O/c1-15-8-6-10-19(17(15)3)22-11-13-23(14-12-22)20(24)21-18-9-5-4-7-16(18)2/h4-10H,11-14H2,1-3H3,(H,21,24)
- InChI Key
- ZOZXQDUXAHXETL-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2cccc(C)c2C)CC1
- Source
- ZINC000006268423
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | 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 | 4.208 |
| LogS | -5.264 | LogD | 3.783 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.961 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.975 | Caco-2 | -4.694 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.65 |
| VD | 0.824 | Fu | 1.751 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.644 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.528 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.48 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.57 | CL | 4.289 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.58 |
| FDAMDD | 0.274 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.969 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.528 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.423 | IGC50 | 3.961 |
| LC50FM | 3.662 | LC50DM | -1.446 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.509 | NR-AR-LBD | 0.173 |
| NR-AhR | 0.769 | NR-Aromatase | 0.089 |
| NR-ER | 0.465 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.265 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.448 | SR-HSE | 0.117 |
| SR-MMP | 0.069 | SR-p53 | 0.106 |
Similar covalent drugs
No similar covalent drugs found for this compound.