Compound information
- Natural Products
- ZC398263
- Molecular Formula
- C11H11N3O
- Molecular Weight
- 201.090211972 g/mol
- Structure
-
- IUPAC Name
- N-(3H-benzimidazol-5-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C11H11N3O/c1-2-11(15)12-6-8-3-4-9-10(5-8)14-7-13-9/h2-5,7H,1,6H2,(H,12,15)(H,13,14)
- InChI Key
- JTICKEVZFYGCDP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2nc[nH]c2c1
- Source
- ZINC001120553900
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.78 Å2 | LogP | 0.848 |
| LogS | -3.129 | LogD | 1.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.379 |
| HIA | 0.961 | F20 % | 0.969 |
| F30 % | 0.222 | Caco-2 | -4.582 |
| MDCK | -4.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 81.995 |
| VD | 1.01 | Fu | 0.162 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.411 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.078 |
| CYP2C9 substrate | 0.252 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.882 | CYP2E1 substrate | 0.819 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.808 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 7.351 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.419 |
| FDAMDD | 0.658 | Skin Sensitization | 0.512 |
| Carcinogenicity | 0.214 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.885 | Respiratory Toxicity | 0.609 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.973 | IGC50 | 2.767 |
| LC50FM | 1.619 | LC50DM | 5.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.09 | NR-AR-LBD | 0.388 |
| NR-AhR | 0.422 | NR-Aromatase | 0.043 |
| NR-ER | 0.237 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.674 | SR-ARE | 0.596 |
| SR-ATAD5 | 0.63 | SR-HSE | 0.232 |
| SR-MMP | 0.02 | SR-p53 | 0.164 |
Similar covalent drugs
No similar covalent drugs found for this compound.