Compound information
- Natural Products
- ZC638488
- Molecular Formula
- C12H16ClN3O
- Molecular Weight
- 253.098189812 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C12H16ClN3O/c13-11-3-1-10(2-4-11)9-15-5-7-16(8-6-15)12(14)17/h1-4H,5-9H2,(H2,14,17)
- InChI Key
- IEKJWJWAMSMLGJ-UHFFFAOYSA-N
- SMILES
- NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000031659586
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.57 Å2 | LogP | 1.501 |
| LogS | -2.042 | LogD | 1.62 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.971 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.854 | Caco-2 | -4.67 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 78.971 |
| VD | 1.954 | Fu | 0.169 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.816 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.352 | CYP2C19 substrate | 0.863 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.838 | CYP2D6 inhibitor | 0.689 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.898 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.885 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.049 | CL | 7.771 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.51 | Hepatotoxicity | 0.901 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.741 |
| FDAMDD | 0.261 | Skin Sensitization | 0.81 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.643 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.081 | IGC50 | 2.762 |
| LC50FM | 1.218 | LC50DM | -2.209 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.455 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.049 | NR-Aromatase | 0.017 |
| NR-ER | 0.304 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.124 | SR-ARE | 0.576 |
| SR-ATAD5 | 0.279 | SR-HSE | 0.123 |
| SR-MMP | 0.007 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.