Compound information
- Natural Products
- ZC2153509
- Molecular Formula
- C19H23N3O2S
- Molecular Weight
- 357.151097976 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methoxyphenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2S/c1-24-16-9-7-15(8-10-16)21-11-13-22(14-12-21)19(23)20-17-5-3-4-6-18(17)25-2/h3-10H,11-14H2,1-2H3,(H,20,23)
- InChI Key
- QHLCIOGYPBKCFA-UHFFFAOYSA-N
- SMILES
- COc1ccc(N2CCN(C(=O)Nc3ccccc3SC)CC2)cc1
- Source
- ZINC000043319533
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.698 |
| LogS | -5.283 | LogD | 3.675 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.979 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.942 | Caco-2 | -5.021 |
| MDCK | -4.904 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.04 | PPB | 97.543 |
| VD | 1.133 | Fu | 1.725 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.901 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.539 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.679 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.573 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.804 |
| CYP3A4 inhibitor | 0.486 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.657 | CL | 7.569 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.945 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.639 |
| FDAMDD | 0.367 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.634 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.825 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.44 | IGC50 | 4.111 |
| LC50FM | 1.725 | LC50DM | -3.46 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.594 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.789 | NR-Aromatase | 0.057 |
| NR-ER | 0.68 | NR-ER-LBD | 0.515 |
| NR-PPAR-gamma | 0.34 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.744 | SR-HSE | 0.141 |
| SR-MMP | 0.186 | SR-p53 | 0.714 |
Similar covalent drugs
No similar covalent drugs found for this compound.