Compound information
- Natural Products
- ZC1902875
- Molecular Formula
- C20H23N5O
- Molecular Weight
- 349.190260356 g/mol
- Structure
-
- IUPAC Name
- 4-(1-methylbenzimidazol-2-yl)-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H23N5O/c1-15-6-5-7-16(14-15)21-20(26)25-12-10-24(11-13-25)19-22-17-8-3-4-9-18(17)23(19)2/h3-9,14H,10-13H2,1-2H3,(H,21,26)
- InChI Key
- XJZZFQIRFUGWGP-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3nc4ccccc4n3C)CC2)c1
- Source
- ZINC000044443760
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 53.4 Å2 | LogP | 3.68 |
| LogS | -4.441 | LogD | 3.99 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.962 | Pgp substrate | 0.938 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.975 | Caco-2 | -4.764 |
| MDCK | -5.149 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.05 | PPB | 98.08 |
| VD | 0.843 | Fu | 1.498 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.299 | CYP1A2 substrate | 0.861 |
| CYP2A6 substrate | 0.559 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.908 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.766 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.188 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.921 |
| CYP3A4 inhibitor | 0.33 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.564 | CL | 4.864 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.939 | Hepatotoxicity | 0.481 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.202 |
| FDAMDD | 0.857 | Skin Sensitization | 0.156 |
| Carcinogenicity | 0.983 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 3.661 |
| LC50FM | 0.645 | LC50DM | -4.341 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.42 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.888 | NR-Aromatase | 0.042 |
| NR-ER | 0.577 | NR-ER-LBD | 0.258 |
| NR-PPAR-gamma | 0.294 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.555 | SR-HSE | 0.094 |
| SR-MMP | 0.138 | SR-p53 | 0.387 |
Similar covalent drugs
No similar covalent drugs found for this compound.