Compound information
- Natural Products
- ZC463231
- Molecular Formula
- C12H13NO5S
- Molecular Weight
- 283.051443516 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[(3-ethoxycarbonyl-5-methyl-2-thienyl)amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C12H13NO5S/c1-3-18-12(17)8-6-7(2)19-11(8)13-9(14)4-5-10(15)16/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)/b5-4+
- InChI Key
- OYBFCDDCSUPWBQ-SNAWJCMRSA-N
- SMILES
- CCOC(=O)c1cc(C)sc1NC(=O)/C=C/C(=O)O
- Source
- ZINC000004892360
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 92.7 Å2 | LogP | 2.761 |
| LogS | -3.965 | LogD | 1.341 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.475 | Pgp substrate | 0.005 |
| HIA | 0.939 | F20 % | 0.02 |
| F30 % | 0.075 | Caco-2 | -4.976 |
| MDCK | -4.559 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 53.961 |
| VD | 0.552 | Fu | 1.533 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.617 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.459 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.151 |
| CYP2C9 substrate | 0.284 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.141 | CYP2E1 substrate | 0.535 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.63 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.833 | CL | 2.07 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.2 | Hepatotoxicity | 0.58 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.031 | Skin Sensitization | 0.062 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.853 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.11 | IGC50 | 2.621 |
| LC50FM | 4.333 | LC50DM | 3.986 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.229 | NR-Aromatase | 0.033 |
| NR-ER | 0.301 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.705 | SR-ARE | 0.532 |
| SR-ATAD5 | 0.689 | SR-HSE | 0.102 |
| SR-MMP | 0.018 | SR-p53 | 0.106 |
Similar covalent drugs
No similar covalent drugs found for this compound.