Compound information
- Natural Products
- ZC393675
- Molecular Formula
- C11H11NO3
- Molecular Weight
- 205.073893212 g/mol
- Structure
-
- IUPAC Name
- 4-[(prop-2-enoylamino)methyl]benzoic acid
- InChI
- InChI=1S/C11H11NO3/c1-2-10(13)12-7-8-3-5-9(6-4-8)11(14)15/h2-6H,1,7H2,(H,12,13)(H,14,15)
- InChI Key
- VENMKKYKKJTETN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)O)cc1
- Source
- ZINC000019511101
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.4 Å2 | LogP | 1.633 |
| LogS | -3.506 | LogD | 0.414 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.264 |
| HIA | 0.966 | F20 % | 0.986 |
| F30 % | 0.112 | Caco-2 | -5.245 |
| MDCK | -5.07 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.903 | PPB | 77.352 |
| VD | 0.232 | Fu | 0.595 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.541 |
| CYP2A6 substrate | 0.45 | CYP2B6 substrate | 0.463 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.533 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.068 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.218 | CYP2E1 substrate | 0.524 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.066 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.84 | CL | 3.192 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.226 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.063 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.311 | IGC50 | 2.259 |
| LC50FM | 3.352 | LC50DM | 3.883 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.007 | NR-Aromatase | 0.031 |
| NR-ER | 0.257 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.764 | SR-ARE | 0.474 |
| SR-ATAD5 | 0.433 | SR-HSE | 0.125 |
| SR-MMP | 0.012 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.