Compound information
- Natural Products
- ZC402838
- Molecular Formula
- C12H13N3O
- Molecular Weight
- 215.105862036 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylbenzimidazol-5-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H13N3O/c1-3-12(16)13-7-9-4-5-11-10(6-9)14-8-15(11)2/h3-6,8H,1,7H2,2H3,(H,13,16)
- InChI Key
- OMHCCTHRHOCNCJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2c(c1)ncn2C
- Source
- ZINC001336705955
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 0.874 |
| LogS | -2.795 | LogD | 1.21 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.974 |
| HIA | 0.965 | F20 % | 0.778 |
| F30 % | 0.086 | Caco-2 | -4.762 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 78.853 |
| VD | 0.959 | Fu | 0.233 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.677 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.332 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.752 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.612 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 8.576 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.42 |
| Mutagenicity | 0.098 | Rat Oral Acute Toxicity | 0.077 |
| FDAMDD | 0.75 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.842 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.244 | Respiratory Toxicity | 0.698 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.281 | IGC50 | 3.309 |
| LC50FM | 1.042 | LC50DM | 3.449 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.385 |
| NR-AhR | 0.265 | NR-Aromatase | 0.041 |
| NR-ER | 0.221 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.579 | SR-ARE | 0.322 |
| SR-ATAD5 | 0.548 | SR-HSE | 0.226 |
| SR-MMP | 0.01 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.