Compound information
- Natural Products
- ZC1072413
- Molecular Formula
- C12H15NOS
- Molecular Weight
- 221.0874351 g/mol
- Structure
-
- IUPAC Name
- N-[(4-ethylsulfanylphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H15NOS/c1-3-12(14)13-9-10-5-7-11(8-6-10)15-4-2/h3,5-8H,1,4,9H2,2H3,(H,13,14)
- InChI Key
- UYICDSXDEZEINJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(SCC)cc1
- Source
- ZINC001335324816
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.662 |
| LogS | -3.571 | LogD | 3.062 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.991 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.232 | Caco-2 | -4.557 |
| MDCK | -4.595 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.945 | PPB | 96.515 |
| VD | 0.809 | Fu | 0.933 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.819 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.145 |
| CYP2C9 substrate | 0.895 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.774 | CYP2E1 substrate | 0.561 |
| CYP3A4 inhibitor | 0.153 | CYP3A4 substrate | 0.853 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.462 | CL | 8.298 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.057 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.234 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.282 | Eye Corrosion | 0.022 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.077 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.601 | IGC50 | 3.392 |
| LC50FM | 4.117 | LC50DM | 5.296 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.089 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.006 | NR-Aromatase | 0.038 |
| NR-ER | 0.254 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.676 | SR-ARE | 0.319 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.262 |
| SR-MMP | 0.026 | SR-p53 | 0.254 |
Similar covalent drugs
No similar covalent drugs found for this compound.