Compound information
- Natural Products
- ZC838335
- Molecular Formula
- C15H17N3O
- Molecular Weight
- 255.137162164 g/mol
- Structure
-
- IUPAC Name
- N-[(2-cyclopropyl-1-methyl-benzimidazol-5-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C15H17N3O/c1-3-14(19)16-9-10-4-7-13-12(8-10)17-15(18(13)2)11-5-6-11/h3-4,7-8,11H,1,5-6,9H2,2H3,(H,16,19)
- InChI Key
- VHJGGDJVUYTYPA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2c(c1)nc(C1CC1)n2C
- Source
- ZINC001120553236
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 2.127 |
| LogS | -3.592 | LogD | 1.973 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.7 | Pgp substrate | 0.986 |
| HIA | 0.965 | F20 % | 0.96 |
| F30 % | 0.082 | Caco-2 | -4.866 |
| MDCK | -4.613 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 87.547 |
| VD | 1.255 | Fu | 0.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.823 | CYP1A2 substrate | 0.746 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.85 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.267 |
| CYP2C9 substrate | 0.654 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.755 | CYP2E1 substrate | 0.255 |
| CYP3A4 inhibitor | 0.105 | CYP3A4 substrate | 0.909 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.267 | CL | 7.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.155 | Hepatotoxicity | 0.426 |
| Mutagenicity | 0.495 | Rat Oral Acute Toxicity | 0.384 |
| FDAMDD | 0.965 | Skin Sensitization | 0.497 |
| Carcinogenicity | 0.986 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.132 | Respiratory Toxicity | 0.861 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.28 | IGC50 | 4.217 |
| LC50FM | 3.042 | LC50DM | 4.189 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.622 |
| NR-AhR | 0.587 | NR-Aromatase | 0.054 |
| NR-ER | 0.326 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.783 | SR-ARE | 0.62 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.592 |
| SR-MMP | 0.017 | SR-p53 | 0.723 |
Similar covalent drugs
No similar covalent drugs found for this compound.