Compound information
- Natural Products
- ZC1849504
- Molecular Formula
- C17H19BrN4O
- Molecular Weight
- 374.074223328 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19BrN4O/c18-15-1-3-16(4-2-15)20-17(23)22-11-9-21(10-12-22)13-14-5-7-19-8-6-14/h1-8H,9-13H2,(H,20,23)
- InChI Key
- BCDUJQGJKZRSJE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Br)cc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324915
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.536 |
| LogS | -3.1 | LogD | 3.069 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.833 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.983 | Caco-2 | -4.655 |
| MDCK | -5.049 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.396 | PPB | 83.051 |
| VD | 0.865 | Fu | 0.534 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.731 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.767 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.997 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.909 |
| CYP3A4 inhibitor | 0.157 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.437 | CL | 10.241 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.961 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.916 |
| FDAMDD | 0.693 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.066 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.557 | IGC50 | 2.698 |
| LC50FM | 1.6 | LC50DM | 0.824 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.345 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.809 | NR-Aromatase | 0.05 |
| NR-ER | 0.346 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.262 |
| SR-MMP | 0.028 | SR-p53 | 0.083 |
Similar covalent drugs
No similar covalent drugs found for this compound.