Compound information
- Natural Products
- ZC360232
- Molecular Formula
- C13H18N2O5S
- Molecular Weight
- 314.093642676 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[[(2R)-tetrahydrofuran-2-yl]methylsulfamoyl]phenyl]carbamate
- InChI
- InChI=1S/C13H18N2O5S/c1-19-13(16)15-10-4-6-12(7-5-10)21(17,18)14-9-11-3-2-8-20-11/h4-7,11,14H,2-3,8-9H2,1H3,(H,15,16)/t11-/m1/s1
- InChI Key
- IENMJGVFPKPJIZ-LLVKDONJSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1
- Source
- ZINC000006700446
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 0.959 |
| LogS | -2.936 | LogD | 1.32 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.396 |
| HIA | 0.951 | F20 % | 0.994 |
| F30 % | 0.892 | Caco-2 | -5.209 |
| MDCK | -5.424 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.192 | PPB | 33.317 |
| VD | 0.554 | Fu | 0.438 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.642 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.465 |
| CYP2C19 inhibitor | 0.072 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.936 | CYP2D6 inhibitor | 0.157 |
| CYP2D6 substrate | 0.645 | CYP2E1 substrate | 0.328 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.204 | CL | 1.498 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.118 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.124 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.097 | IGC50 | 1.925 |
| LC50FM | 2.699 | LC50DM | 0.096 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.023 | NR-Aromatase | 0.043 |
| NR-ER | 0.545 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.243 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.055 |
| SR-MMP | 0.04 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.