Compound information
- Natural Products
- ZC931850
- Molecular Formula
- C16H18ClN5O
- Molecular Weight
- 331.119987876 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-N-pyrimidin-4-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18ClN5O/c17-14-3-1-13(2-4-14)11-21-7-9-22(10-8-21)16(23)20-15-5-6-18-12-19-15/h1-6,12H,7-11H2,(H,18,19,20,23)
- InChI Key
- MYYUVECUMNXZEM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncn1)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000194178217
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.985 |
| LogS | -2.967 | LogD | 2.242 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.784 | Pgp substrate | 0.935 |
| HIA | 0.956 | F20 % | 0.99 |
| F30 % | 0.957 | Caco-2 | -4.793 |
| MDCK | -5.028 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.799 | PPB | 78.96 |
| VD | 0.968 | Fu | 0.331 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.418 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.719 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.589 |
| CYP2C9 substrate | 0.972 | CYP2D6 inhibitor | 0.983 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.755 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.535 | CL | 10.373 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.966 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.761 |
| FDAMDD | 0.558 | Skin Sensitization | 0.657 |
| Carcinogenicity | 0.069 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.495 | IGC50 | 2.195 |
| LC50FM | -3.121 | LC50DM | -2.28 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.837 | NR-Aromatase | 0.039 |
| NR-ER | 0.348 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.136 |
| SR-MMP | 0.016 | SR-p53 | 0.054 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.