Compound information
- Natural Products
- ZC397397
- Molecular Formula
- C13H19N3O2
- Molecular Weight
- 249.147726848 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-methyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C13H19N3O2/c1-15-7-9-16(10-8-15)13(17)14-11-3-5-12(18-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,14,17)
- InChI Key
- DINOBHBKGMHQSE-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(C)CC2)cc1
- Source
- ZINC000000236008
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 1.048 |
| LogS | -1.487 | LogD | 1.666 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.861 |
| HIA | 0.953 | F20 % | 0.992 |
| F30 % | 0.609 | Caco-2 | -4.648 |
| MDCK | -4.954 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.952 | PPB | 16.447 |
| VD | 1.587 | Fu | 0.119 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.139 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 9.283 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.29 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.683 |
| FDAMDD | 0.181 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.269 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.811 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.059 | IGC50 | 2.263 |
| LC50FM | 1.826 | LC50DM | -3.134 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.602 | NR-Aromatase | 0.017 |
| NR-ER | 0.276 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.101 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.073 |
| SR-MMP | 0.01 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.