Compound information
- Natural Products
- ZC1227484
- Molecular Formula
- C19H24N4O
- Molecular Weight
- 324.195011388 g/mol
- Structure
-
- IUPAC Name
- N-(4-ethylphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H24N4O/c1-2-16-5-7-18(8-6-16)21-19(24)23-12-10-22(11-13-23)15-17-4-3-9-20-14-17/h3-9,14H,2,10-13,15H2,1H3,(H,21,24)
- InChI Key
- YQVMZQDFFGRMEY-UHFFFAOYSA-N
- SMILES
- CCc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
- Source
- ZINC000013325079
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.457 |
| LogS | -2.827 | LogD | 2.666 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.964 | Pgp substrate | 0.717 |
| HIA | 0.952 | F20 % | 0.987 |
| F30 % | 0.942 | Caco-2 | -4.753 |
| MDCK | -5.114 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.207 | PPB | 87.431 |
| VD | 1.171 | Fu | 0.488 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.041 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.753 |
| CYP2C19 inhibitor | 0.758 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.665 |
| CYP2C9 substrate | 0.135 | CYP2D6 inhibitor | 0.956 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.623 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.616 | CL | 12.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.322 | Hepatotoxicity | 0.562 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.833 |
| FDAMDD | 0.609 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.66 | IGC50 | 3.359 |
| LC50FM | 1.078 | LC50DM | -3.649 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.773 | NR-Aromatase | 0.042 |
| NR-ER | 0.347 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.346 | SR-HSE | 0.18 |
| SR-MMP | 0.031 | SR-p53 | 0.07 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.