Compound information
- Natural Products
- ZC795899
- Molecular Formula
- C14H19N3O2S
- Molecular Weight
- 293.119797848 g/mol
- Structure
-
- IUPAC Name
- 4-acetyl-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H19N3O2S/c1-11(18)16-7-9-17(10-8-16)14(19)15-12-5-3-4-6-13(12)20-2/h3-6H,7-10H2,1-2H3,(H,15,19)
- InChI Key
- VYFMPGQQMXWOHR-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCN(C(C)=O)CC1
- Source
- ZINC000040526187
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 1.388 |
| LogS | -2.557 | LogD | 1.707 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.967 |
| HIA | 0.574 | F20 % | 0.987 |
| F30 % | 0.767 | Caco-2 | -4.786 |
| MDCK | -5.054 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.246 | PPB | 93.002 |
| VD | 0.608 | Fu | 0.933 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.422 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.208 | CYP2C19 substrate | 0.704 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.646 | CYP2E1 substrate | 0.662 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.839 | CL | 4.2 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.527 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.728 |
| FDAMDD | 0.2 | Skin Sensitization | 0.74 |
| Carcinogenicity | 0.31 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.046 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.213 | IGC50 | 2.128 |
| LC50FM | -0.139 | LC50DM | -1.372 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.698 | NR-Aromatase | 0.021 |
| NR-ER | 0.373 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.399 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.121 |
| SR-MMP | 0.007 | SR-p53 | 0.073 |
Similar covalent drugs
No similar covalent drugs found for this compound.