Compound information
- Natural Products
- ZC738295
- Molecular Formula
- C13H12N4O
- Molecular Weight
- 240.101111004 g/mol
- Structure
-
- IUPAC Name
- N-(6-cyano-1H-benzimidazol-2-yl)-1-methyl-cyclopropanecarboxamide
- InChI
- InChI=1S/C13H12N4O/c1-13(4-5-13)11(18)17-12-15-9-3-2-8(7-14)6-10(9)16-12/h2-3,6H,4-5H2,1H3,(H2,15,16,17,18)
- InChI Key
- QYGRVZWQPRSWIG-UHFFFAOYSA-N
- SMILES
- CC1(C(=O)Nc2nc3ccc(C#N)cc3[nH]2)CC1
- Source
- ZINC000871073054
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.57 Å2 | LogP | 1.795 |
| LogS | -4.058 | LogD | 2.101 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.975 | Pgp substrate | 0.005 |
| HIA | 0.877 | F20 % | 0.926 |
| F30 % | 0.626 | Caco-2 | -4.368 |
| MDCK | -4.825 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.765 | PPB | 71.589 |
| VD | 2.042 | Fu | 0.726 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.164 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.183 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.191 | CYP2E1 substrate | 0.862 |
| CYP3A4 inhibitor | 0.293 | CYP3A4 substrate | 0.777 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.623 | CL | 7.3 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.325 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.76 | Rat Oral Acute Toxicity | 0.268 |
| FDAMDD | 0.849 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.558 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.596 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.696 | IGC50 | 3.082 |
| LC50FM | 3.662 | LC50DM | 5.498 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.734 | NR-AR-LBD | 0.531 |
| NR-AhR | 0.976 | NR-Aromatase | 0.394 |
| NR-ER | 0.737 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.057 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.284 |
| SR-MMP | 0.928 | SR-p53 | 0.892 |
Similar covalent drugs
No similar covalent drugs found for this compound.