Compound information
- Natural Products
- ZC787968
- Molecular Formula
- C15H15NO3S
- Molecular Weight
- 289.07726434 g/mol
- Structure
-
- IUPAC Name
- N-[[(2S)-oxiran-2-yl]methyl]-N-phenyl-benzenesulfonamide
- InChI
- InChI=1S/C15H15NO3S/c17-20(18,15-9-5-2-6-10-15)16(11-14-12-19-14)13-7-3-1-4-8-13/h1-10,14H,11-12H2/t14-/m0/s1
- InChI Key
- KXVMOKANHHXLSB-AWEZNQCLSA-N
- SMILES
- O=S(=O)(c1ccccc1)N(C[C@H]1CO1)c1ccccc1
- Source
- ZINC000000380629
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 49.91 Å2 | LogP | 2.848 |
| LogS | -3.477 | LogD | 2.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.005 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.927 | Caco-2 | -4.676 |
| MDCK | -4.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.126 | PPB | 79.552 |
| VD | 1.101 | Fu | 1.484 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.848 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.349 |
| CYP2D6 substrate | 0.78 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 1.0 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.044 | Skin Sensitization | 0.051 |
| Carcinogenicity | 0.799 | Eye Corrosion | 0.028 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.963 | IGC50 | 3.517 |
| LC50FM | 3.384 | LC50DM | 3.879 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.028 | NR-Aromatase | 0.468 |
| NR-ER | 0.434 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.279 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.06 |
| SR-MMP | 0.262 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.