Compound information
- Natural Products
- ZC401967
- Molecular Formula
- C14H15N3O
- Molecular Weight
- 241.1215121 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C14H15N3O/c1-2-14(18)15-10-12-4-6-13(7-5-12)11-17-9-3-8-16-17/h2-9H,1,10-11H2,(H,15,18)
- InChI Key
- URLKRVJGNHXJLO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(Cn2cccn2)cc1
- Source
- ZINC000408515259
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 1.226 |
| LogS | -3.262 | LogD | 1.537 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.426 |
| HIA | 0.951 | F20 % | 0.965 |
| F30 % | 0.161 | Caco-2 | -4.7 |
| MDCK | -4.567 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 79.158 |
| VD | 0.451 | Fu | 0.359 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.814 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.86 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.736 |
| CYP2C9 substrate | 0.701 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.339 |
| CYP3A4 inhibitor | 0.118 | CYP3A4 substrate | 0.891 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.571 | CL | 8.416 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.33 |
| Mutagenicity | 0.1 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.388 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.137 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.37 | Respiratory Toxicity | 0.118 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.719 | IGC50 | 2.687 |
| LC50FM | 3.064 | LC50DM | 2.941 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.014 | NR-Aromatase | 0.079 |
| NR-ER | 0.175 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.461 | SR-ARE | 0.203 |
| SR-ATAD5 | 0.43 | SR-HSE | 0.368 |
| SR-MMP | 0.01 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.