Compound information
- Natural Products
- ZC2210959
- Molecular Formula
- C18H21N3O3S
- Molecular Weight
- 359.130362532 g/mol
- Structure
-
- IUPAC Name
- 1-phenyl-3-[4-(1-piperidylsulfonyl)phenyl]urea
- InChI
- InChI=1S/C18H21N3O3S/c22-18(19-15-7-3-1-4-8-15)20-16-9-11-17(12-10-16)25(23,24)21-13-5-2-6-14-21/h1,3-4,7-12H,2,5-6,13-14H2,(H2,19,20,22)
- InChI Key
- RXHAPRMDOWLXLG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
- Source
- ZINC000000672268
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 3.535 |
| LogS | -5.101 | LogD | 3.65 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.266 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.93 | Caco-2 | -4.677 |
| MDCK | -4.982 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 96.313 |
| VD | 0.649 | Fu | 1.445 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.823 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.505 | CYP2B6 substrate | 0.452 |
| CYP2C19 inhibitor | 0.835 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.887 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.657 |
| CYP2D6 substrate | 0.853 | CYP2E1 substrate | 0.857 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.322 | CL | 7.276 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.832 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.251 |
| FDAMDD | 0.176 | Skin Sensitization | 0.371 |
| Carcinogenicity | 0.309 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.588 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.49 | IGC50 | 3.95 |
| LC50FM | 3.911 | LC50DM | 3.331 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.421 | NR-Aromatase | 0.609 |
| NR-ER | 0.456 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.344 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.053 |
| SR-MMP | 0.92 | SR-p53 | 0.139 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.