Compound information
- Natural Products
- ZC1074517
- Molecular Formula
- C14H13N3O
- Molecular Weight
- 239.105862036 g/mol
- Structure
-
- IUPAC Name
- N-[3-(2-methylpyrimidin-4-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C14H13N3O/c1-3-14(18)17-12-6-4-5-11(9-12)13-7-8-15-10(2)16-13/h3-9H,1H2,2H3,(H,17,18)
- InChI Key
- MMKWNFWTTRJTFC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(-c2ccnc(C)n2)c1
- Source
- ZINC001335283978
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.88 Å2 | LogP | 2.066 |
| LogS | -2.727 | LogD | 2.284 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.508 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.913 | Caco-2 | -4.678 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.825 | PPB | 91.279 |
| VD | 0.429 | Fu | 0.897 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.845 |
| CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.393 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.128 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.794 | CYP2E1 substrate | 0.731 |
| CYP3A4 inhibitor | 0.157 | CYP3A4 substrate | 0.951 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.431 | CL | 7.385 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.178 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.823 | Rat Oral Acute Toxicity | 0.332 |
| FDAMDD | 0.64 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.232 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.729 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.608 | IGC50 | 3.725 |
| LC50FM | 4.609 | LC50DM | 4.912 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.422 | NR-Aromatase | 0.035 |
| NR-ER | 0.625 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.877 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.719 | SR-HSE | 0.129 |
| SR-MMP | 0.048 | SR-p53 | 0.601 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.