Compound information
- Natural Products
- ZC371785
- Molecular Formula
- C16H25N5O2
- Molecular Weight
- 319.20082504 g/mol
- Structure
-
- IUPAC Name
- 4-cyclohexyl-N-(6-methoxypyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H25N5O2/c1-23-15-11-14(17-12-18-15)19-16(22)21-9-7-20(8-10-21)13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H,17,18,19,22)
- InChI Key
- FQJRCEVNUVHMAA-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCN(C3CCCCC3)CC2)ncn1
- Source
- ZINC000182157958
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 | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 2.356 |
| LogS | -2.126 | LogD | 2.387 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.674 | Pgp substrate | 0.977 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.906 | Caco-2 | -4.65 |
| MDCK | -5.151 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.287 | PPB | 67.673 |
| VD | 1.005 | Fu | 0.139 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.468 |
| CYP2A6 substrate | 0.309 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.144 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.536 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.095 | CYP2D6 inhibitor | 0.574 |
| CYP2D6 substrate | 0.843 | CYP2E1 substrate | 0.121 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.426 | CL | 4.904 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.182 | Hepatotoxicity | 0.82 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.397 |
| FDAMDD | 0.703 | Skin Sensitization | 0.039 |
| Carcinogenicity | 0.72 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.271 | IGC50 | 2.114 |
| LC50FM | -4.697 | LC50DM | -1.601 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.136 | NR-Aromatase | 0.02 |
| NR-ER | 0.303 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.23 |
| SR-ATAD5 | 0.328 | SR-HSE | 0.083 |
| SR-MMP | 0.01 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.