Compound information
- Natural Products
- ZC1327688
- Molecular Formula
- C14H13NOS
- Molecular Weight
- 243.071785036 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(2-thienyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C14H13NOS/c1-2-14(16)15-10-11-5-7-12(8-6-11)13-4-3-9-17-13/h2-9H,1,10H2,(H,15,16)
- InChI Key
- YGYYEQCTGRANRQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(-c2cccs2)cc1
- Source
- ZINC001338390805
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.286 |
| LogS | -4.028 | LogD | 3.575 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.989 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.169 | Caco-2 | -4.535 |
| MDCK | -4.586 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.097 | PPB | 94.237 |
| VD | 0.431 | Fu | 1.468 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.639 |
| CYP2C9 substrate | 0.961 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.888 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 0.872 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.335 | CL | 6.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.546 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.192 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.105 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.733 | Respiratory Toxicity | 0.166 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.173 | IGC50 | 4.229 |
| LC50FM | 4.718 | LC50DM | 5.308 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.347 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.056 | NR-Aromatase | 0.047 |
| NR-ER | 0.642 | NR-ER-LBD | 0.58 |
| NR-PPAR-gamma | 0.911 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.329 |
| SR-MMP | 0.168 | SR-p53 | 0.41 |
Similar covalent drugs
No similar covalent drugs found for this compound.