Compound information
- Natural Products
- ZC60682
- Molecular Formula
- C9H12N2O
- Molecular Weight
- 164.094963004 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C9H12N2O/c1-3-9(12)10-6-8-4-5-11(2)7-8/h3-5,7H,1,6H2,2H3,(H,10,12)
- InChI Key
- LOOZYIGKFRHQIV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccn(C)c1
- Source
- ZINC000231764351
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 34.03 Å2 | LogP | 0.157 |
| LogS | -1.171 | LogD | 0.482 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.955 |
| HIA | 0.956 | F20 % | 0.953 |
| F30 % | 0.088 | Caco-2 | -4.695 |
| MDCK | -4.776 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 77.985 |
| VD | 0.733 | Fu | 0.046 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.278 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.136 | CYP2C19 substrate | 0.678 |
| CYP2C8 substrate | 0.764 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.104 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.536 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.697 | CL | 7.724 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.745 |
| Mutagenicity | 0.075 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.402 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.184 | Eye Corrosion | 0.109 |
| Eye Irritation | 0.814 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.703 | IGC50 | 2.37 |
| LC50FM | 3.182 | LC50DM | 4.268 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.004 | NR-Aromatase | 0.03 |
| NR-ER | 0.212 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.286 | SR-ARE | 0.33 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.145 |
| SR-MMP | 0.008 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.