Compound information
- Natural Products
- ZC1852905
- Molecular Formula
- C21H28N6O
- Molecular Weight
- 380.232459516 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N6O/c1-16-5-7-18(8-6-16)24-21(28)27-13-11-26(12-14-27)20-15-19(22-17(2)23-20)25-9-3-4-10-25/h5-8,15H,3-4,9-14H2,1-2H3,(H,24,28)
- InChI Key
- RFNMCCJWFWYRGH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc1
- Source
- ZINC000021795084
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 4.222 |
| LogS | -5.309 | LogD | 3.247 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.757 | Pgp substrate | 0.991 |
| HIA | 0.967 | F20 % | 0.804 |
| F30 % | 0.97 | Caco-2 | -4.834 |
| MDCK | -5.44 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 94.961 |
| VD | 0.758 | Fu | 1.54 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.08 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.378 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.803 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.831 | CYP2C9 inhibitor | 0.415 |
| CYP2C9 substrate | 0.651 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.409 |
| CYP3A4 inhibitor | 0.296 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.404 | CL | 3.918 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.45 | Hepatotoxicity | 0.912 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.515 |
| FDAMDD | 0.882 | Skin Sensitization | 0.02 |
| Carcinogenicity | 0.925 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.32 | IGC50 | 3.09 |
| LC50FM | -6.239 | LC50DM | -8.252 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.649 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.719 | NR-Aromatase | 0.026 |
| NR-ER | 0.583 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.311 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.078 |
| SR-MMP | 0.076 | SR-p53 | 0.681 |
Similar covalent drugs
No similar covalent drugs found for this compound.