Compound information
- Natural Products
- ZC1851998
- Molecular Formula
- C17H19BrN4O
- Molecular Weight
- 374.074223328 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19BrN4O/c18-15-2-1-3-16(12-15)20-17(23)22-10-8-21(9-11-22)13-14-4-6-19-7-5-14/h1-7,12H,8-11,13H2,(H,20,23)
- InChI Key
- JJUWYDWNVUQZMS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Br)c1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324995
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 | 2.62 |
| LogS | -2.952 | LogD | 3.31 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.566 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.972 | Caco-2 | -5.089 |
| MDCK | -5.239 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.72 | PPB | 87.565 |
| VD | 0.942 | Fu | 0.505 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.464 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.792 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 0.47 | CYP2D6 inhibitor | 0.996 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.861 |
| CYP3A4 inhibitor | 0.787 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.613 | CL | 9.633 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.841 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.911 |
| FDAMDD | 0.643 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.436 | IGC50 | 2.841 |
| LC50FM | 2.864 | LC50DM | 1.745 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.354 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.79 | NR-Aromatase | 0.036 |
| NR-ER | 0.345 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.136 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.23 |
| SR-MMP | 0.025 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.