Compound information
- Natural Products
- ZC280455
- Molecular Formula
- C11H11NO3
- Molecular Weight
- 205.073893212 g/mol
- Structure
-
- IUPAC Name
- 3-[(prop-2-enoylamino)methyl]benzoic acid
- InChI
- InChI=1S/C11H11NO3/c1-2-10(13)12-7-8-4-3-5-9(6-8)11(14)15/h2-6H,1,7H2,(H,12,13)(H,14,15)
- InChI Key
- IEAGACDOIBFHSA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1cccc(C(=O)O)c1
- Source
- ZINC000037716672
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 | 1.553 |
| LogS | -3.293 | LogD | 0.489 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.032 |
| HIA | 0.967 | F20 % | 0.972 |
| F30 % | 0.077 | Caco-2 | -5.092 |
| MDCK | -5.047 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.9 | PPB | 88.211 |
| VD | 0.324 | Fu | 0.517 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.025 | CYP2C19 substrate | 0.592 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.35 | CYP2E1 substrate | 0.793 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.124 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.891 | CL | 3.541 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.125 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.061 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.944 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.318 | IGC50 | 2.282 |
| LC50FM | 3.394 | LC50DM | 3.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.004 | NR-Aromatase | 0.032 |
| NR-ER | 0.242 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.74 | SR-ARE | 0.585 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.128 |
| SR-MMP | 0.012 | SR-p53 | 0.03 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.