Compound information
- Natural Products
- ZC1456109
- Molecular Formula
- C20H26N6O
- Molecular Weight
- 366.216809452 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H26N6O/c1-16-6-2-3-7-17(16)22-20(27)26-14-12-24(13-15-26)18-8-9-21-19(23-18)25-10-4-5-11-25/h2-3,6-9H,4-5,10-15H2,1H3,(H,22,27)
- InChI Key
- QWMKMXUHALTGHU-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
- Source
- ZINC000072115778
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | 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 | 3.861 |
| LogS | -4.711 | LogD | 3.04 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.148 | Pgp substrate | 0.98 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.98 | Caco-2 | -4.602 |
| MDCK | -5.337 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.098 | PPB | 95.572 |
| VD | 0.435 | Fu | 1.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.869 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.312 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.689 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.553 |
| CYP2C9 substrate | 0.736 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.662 |
| CYP3A4 inhibitor | 0.163 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.559 | CL | 3.336 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.768 | Hepatotoxicity | 0.677 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.599 |
| FDAMDD | 0.638 | Skin Sensitization | 0.386 |
| Carcinogenicity | 0.724 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 2.675 |
| LC50FM | -6.016 | LC50DM | -5.648 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.582 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.724 | NR-Aromatase | 0.03 |
| NR-ER | 0.577 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.267 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.686 | SR-HSE | 0.091 |
| SR-MMP | 0.051 | SR-p53 | 0.597 |
Similar covalent drugs
No similar covalent drugs found for this compound.