Compound information
- Natural Products
- ZC193365
- Molecular Formula
- C10H9NO3
- Molecular Weight
- 191.058243148 g/mol
- Structure
-
- IUPAC Name
- 2-(prop-2-enoylamino)benzoic acid
- InChI
- InChI=1S/C10H9NO3/c1-2-9(12)11-8-6-4-3-5-7(8)10(13)14/h2-6H,1H2,(H,11,12)(H,13,14)
- InChI Key
- KJOLAZDWVDOTSF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C(=O)O
- Source
- ZINC000019436081
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.4 Å2 | LogP | 2.082 |
| LogS | -3.025 | LogD | 0.702 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.02 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.59 | Caco-2 | -4.818 |
| MDCK | -4.909 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 63.016 |
| VD | 0.266 | Fu | 0.912 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.501 |
| CYP2C19 inhibitor | 0.011 | CYP2C19 substrate | 0.448 |
| CYP2C8 substrate | 0.508 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.092 | CYP2E1 substrate | 0.817 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.181 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.844 | CL | 1.258 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.166 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.16 |
| FDAMDD | 0.037 | Skin Sensitization | 0.844 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.03 | IGC50 | 2.37 |
| LC50FM | 3.308 | LC50DM | 3.363 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.208 | NR-Aromatase | 0.036 |
| NR-ER | 0.302 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.772 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.536 | SR-HSE | 0.169 |
| SR-MMP | 0.028 | SR-p53 | 0.087 |
Similar covalent drugs
No similar covalent drugs found for this compound.