Compound information
- Natural Products
- ZC378830
- Molecular Formula
- C15H20N2O4S
- Molecular Weight
- 324.11437812 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[(2R)-tetrahydrofuran-2-yl]methylsulfamoyl]phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C15H20N2O4S/c18-15(11-3-4-11)17-12-5-7-14(8-6-12)22(19,20)16-10-13-2-1-9-21-13/h5-8,11,13,16H,1-4,9-10H2,(H,17,18)/t13-/m1/s1
- InChI Key
- WTFPLIVWVDZKMU-CYBMUJFWSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C1CC1
- Source
- ZINC000009268493
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.5 Å2 | LogP | 1.004 |
| LogS | -3.701 | LogD | 1.647 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.919 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.958 | Caco-2 | -5.715 |
| MDCK | -5.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 53.04 |
| VD | 0.71 | Fu | 0.624 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.341 |
| CYP2A6 substrate | 0.434 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.223 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.793 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.552 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.874 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.092 | CL | 1.698 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.162 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.087 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.065 | IGC50 | 1.743 |
| LC50FM | -3.35 | LC50DM | 0.03 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.017 | NR-Aromatase | 0.143 |
| NR-ER | 0.513 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.398 | SR-ARE | 0.289 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.059 |
| SR-MMP | 0.056 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.