Compound information
- Natural Products
- ZC937397
- Molecular Formula
- C16H18ClN5O2
- Molecular Weight
- 347.114902496 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-(6-methoxypyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18ClN5O2/c1-24-15-10-14(18-11-19-15)20-16(23)22-8-6-21(7-9-22)13-5-3-2-4-12(13)17/h2-5,10-11H,6-9H2,1H3,(H,18,19,20,23)
- InChI Key
- QBQKWBKUFQICFZ-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCN(c3ccccc3Cl)CC2)ncn1
- Source
- ZINC000182179882
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 3.033 |
| LogS | -3.887 | LogD | 2.995 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.6 | Pgp substrate | 0.261 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.959 | Caco-2 | -4.677 |
| MDCK | -4.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.174 | PPB | 96.099 |
| VD | 0.681 | Fu | 1.315 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.062 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.378 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.682 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.761 | CYP2C9 inhibitor | 0.154 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.864 |
| CYP3A4 inhibitor | 0.09 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.779 | CL | 5.642 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.953 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.467 |
| FDAMDD | 0.375 | Skin Sensitization | 0.287 |
| Carcinogenicity | 0.956 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.748 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.374 | IGC50 | 2.435 |
| LC50FM | -3.937 | LC50DM | -4.05 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.88 | NR-Aromatase | 0.045 |
| NR-ER | 0.548 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.246 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.086 |
| SR-MMP | 0.057 | SR-p53 | 0.443 |
Similar covalent drugs
No similar covalent drugs found for this compound.