Compound information
- Natural Products
- ZC1413001
- Molecular Formula
- C20H23N5O2
- Molecular Weight
- 365.185174976 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H23N5O2/c1-23-18-6-4-3-5-17(18)22-19(23)24-11-13-25(14-12-24)20(26)21-15-7-9-16(27-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,21,26)
- InChI Key
- UOUCAGNOTOVGDC-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1
- Source
- ZINC000001370867
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 | 62.63 Å2 | LogP | 3.307 |
| LogS | -4.346 | LogD | 3.476 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.47 | Pgp substrate | 0.964 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.975 | Caco-2 | -4.783 |
| MDCK | -5.107 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 93.536 |
| VD | 0.889 | Fu | 1.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.369 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.417 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.678 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.915 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.703 |
| CYP3A4 inhibitor | 0.385 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.465 | CL | 5.907 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.936 | Hepatotoxicity | 0.664 |
| Mutagenicity | 0.453 | Rat Oral Acute Toxicity | 0.245 |
| FDAMDD | 0.869 | Skin Sensitization | 0.254 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.48 | IGC50 | 3.518 |
| LC50FM | -4.467 | LC50DM | -7.69 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.462 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.877 | NR-Aromatase | 0.059 |
| NR-ER | 0.656 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.286 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.684 | SR-HSE | 0.095 |
| SR-MMP | 0.188 | SR-p53 | 0.711 |
Similar covalent drugs
No similar covalent drugs found for this compound.