Compound information
- Natural Products
- ZC946555
- Molecular Formula
- C13H18ClN3O4S
- Molecular Weight
- 347.070654736 g/mol
- Structure
-
- IUPAC Name
- 1-[3-chloro-4-(methanesulfonamido)phenyl]-3-[[(2S)-tetrahydrofuran-2-yl]methyl]urea
- InChI
- InChI=1S/C13H18ClN3O4S/c1-22(19,20)17-12-5-4-9(7-11(12)14)16-13(18)15-8-10-3-2-6-21-10/h4-5,7,10,17H,2-3,6,8H2,1H3,(H2,15,16,18)/t10-/m0/s1
- InChI Key
- PKUOVUKIGXPCKR-JTQLQIEISA-N
- SMILES
- CS(=O)(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1Cl
- Source
- ZINC000265875749
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 96.53 Å2 | LogP | 1.358 |
| LogS | -3.852 | LogD | 0.998 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.069 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.888 | Caco-2 | -4.868 |
| MDCK | -5.223 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 94.383 |
| VD | 0.755 | Fu | 0.633 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.064 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.756 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.305 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 2.565 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.289 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.286 | Skin Sensitization | 0.881 |
| Carcinogenicity | 0.114 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.281 | IGC50 | 2.189 |
| LC50FM | 1.385 | LC50DM | 0.626 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.011 | NR-Aromatase | 0.032 |
| NR-ER | 0.287 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.093 |
| SR-ATAD5 | 0.388 | SR-HSE | 0.038 |
| SR-MMP | 0.154 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.