Compound information
- Natural Products
- ZC1365613
- Molecular Formula
- C15H22ClN3O3S
- Molecular Weight
- 359.107040244 g/mol
- Structure
-
- IUPAC Name
- 1-(2-chloroethyl)-3-[4-methyl-3-(1-piperidylsulfonyl)phenyl]urea
- InChI
- InChI=1S/C15H22ClN3O3S/c1-12-5-6-13(18-15(20)17-8-7-16)11-14(12)23(21,22)19-9-3-2-4-10-19/h5-6,11H,2-4,7-10H2,1H3,(H2,17,18,20)
- InChI Key
- MOYFXGSVVPHEFV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)NCCCl)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000004935011
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 2.989 |
| LogS | -3.878 | LogD | 2.669 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.956 |
| HIA | 0.969 | F20 % | 0.984 |
| F30 % | 0.656 | Caco-2 | -5.036 |
| MDCK | -4.9 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.106 | PPB | 94.981 |
| VD | 0.948 | Fu | 1.036 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.667 |
| CYP2C9 substrate | 0.537 | CYP2D6 inhibitor | 0.076 |
| CYP2D6 substrate | 0.741 | CYP2E1 substrate | 0.23 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.407 | CL | 8.049 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.548 |
| Mutagenicity | 0.439 | Rat Oral Acute Toxicity | 0.181 |
| FDAMDD | 0.327 | Skin Sensitization | 0.313 |
| Carcinogenicity | 0.5 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.502 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.372 | IGC50 | 2.793 |
| LC50FM | 2.88 | LC50DM | 2.607 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.077 | NR-Aromatase | 0.783 |
| NR-ER | 0.273 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.322 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.373 | SR-HSE | 0.043 |
| SR-MMP | 0.207 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.