Compound information
- Natural Products
- ZC1530416
- Molecular Formula
- C19H23N3O4S
- Molecular Weight
- 389.140927216 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-methoxyphenyl)sulfonylamino]-N-phenyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O4S/c1-26-17-7-9-18(10-8-17)27(24,25)21-16-11-13-22(14-12-16)19(23)20-15-5-3-2-4-6-15/h2-10,16,21H,11-14H2,1H3,(H,20,23)
- InChI Key
- BVWUYRANVRMNKU-UHFFFAOYSA-N
- SMILES
- COc1ccc(S(=O)(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000012975744
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 2.297 |
| LogS | -4.184 | LogD | 2.571 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.972 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.803 | Caco-2 | -5.198 |
| MDCK | -5.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.044 | PPB | 72.68 |
| VD | 0.564 | Fu | 1.352 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.441 | CYP2B6 substrate | 0.522 |
| CYP2C19 inhibitor | 0.564 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.421 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.59 |
| CYP3A4 inhibitor | 0.299 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.15 | CL | 1.248 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.136 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.142 |
| FDAMDD | 0.645 | Skin Sensitization | 0.198 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.176 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.249 | IGC50 | 3.107 |
| LC50FM | -1.866 | LC50DM | -2.095 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.112 | NR-Aromatase | 0.039 |
| NR-ER | 0.482 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.31 | SR-ARE | 0.388 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.057 |
| SR-MMP | 0.341 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.