Compound information
- Natural Products
- ZC368466
- Molecular Formula
- C13H18N2O5S
- Molecular Weight
- 314.093642676 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[[(2S)-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-/m0/s1
- InChI Key
- IENMJGVFPKPJIZ-NSHDSACASA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
- Source
- ZINC000006700445
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 | 1.036 |
| LogS | -2.841 | LogD | 1.565 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.155 |
| HIA | 0.945 | F20 % | 0.995 |
| F30 % | 0.832 | Caco-2 | -4.993 |
| MDCK | -5.339 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.231 | PPB | 41.926 |
| VD | 0.658 | Fu | 0.435 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.535 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.483 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.362 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.21 | CL | 1.598 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.129 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.271 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.038 | Respiratory Toxicity | 0.098 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.372 | IGC50 | 2.145 |
| LC50FM | 2.468 | LC50DM | -1.387 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.025 | NR-Aromatase | 0.053 |
| NR-ER | 0.646 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.324 | SR-ARE | 0.177 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.057 |
| SR-MMP | 0.037 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.