Compound information
- Natural Products
- ZC72851
- Molecular Formula
- C9H9NO4
- Molecular Weight
- 195.053157768 g/mol
- Structure
-
- IUPAC Name
- 5-[(prop-2-enoylamino)methyl]furan-2-carboxylic acid
- InChI
- InChI=1S/C9H9NO4/c1-2-8(11)10-5-6-3-4-7(14-6)9(12)13/h2-4H,1,5H2,(H,10,11)(H,12,13)
- InChI Key
- PMOHPZDBZFHIOD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)O)o1
- Source
- ZINC000087043310
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.54 Å2 | LogP | 0.987 |
| LogS | -2.552 | LogD | -0.013 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.316 |
| HIA | 0.944 | F20 % | 0.974 |
| F30 % | 0.149 | Caco-2 | -5.837 |
| MDCK | -4.913 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.964 | PPB | 78.466 |
| VD | 0.317 | Fu | 0.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.561 |
| CYP2A6 substrate | 0.417 | CYP2B6 substrate | 0.458 |
| CYP2C19 inhibitor | 0.032 | CYP2C19 substrate | 0.565 |
| CYP2C8 substrate | 0.511 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.183 | CYP2E1 substrate | 0.643 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.135 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.817 | CL | 3.808 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.218 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.041 | Skin Sensitization | 0.774 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.913 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.357 | IGC50 | 2.214 |
| LC50FM | 2.939 | LC50DM | 3.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.235 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.006 | NR-Aromatase | 0.03 |
| NR-ER | 0.283 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.706 | SR-ARE | 0.664 |
| SR-ATAD5 | 0.384 | SR-HSE | 0.123 |
| SR-MMP | 0.013 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.