Compound information
- Natural Products
- ZC91701
- Molecular Formula
- C9H11NO3S
- Molecular Weight
- 213.045964212 g/mol
- Structure
-
- IUPAC Name
- N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
- InChI
- InChI=1S/C9H11NO3S/c11-14(12,10-6-8-7-13-8)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/t8-/m1/s1
- InChI Key
- VQFUCMWNUPUDHN-MRVPVSSYSA-N
- SMILES
- O=S(=O)(NC[C@@H]1CO1)c1ccccc1
- Source
- ZINC000034080550
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.7 Å2 | LogP | 0.477 |
| LogS | -1.86 | LogD | 0.908 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.148 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.953 | Caco-2 | -5.158 |
| MDCK | -4.919 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 45.505 |
| VD | 1.182 | Fu | 0.589 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.739 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.261 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.566 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.352 | CYP2E1 substrate | 0.737 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.503 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.181 | CL | 0.854 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.697 |
| Mutagenicity | 0.894 | Rat Oral Acute Toxicity | 0.094 |
| FDAMDD | 0.316 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.29 | Eye Corrosion | 0.106 |
| Eye Irritation | 0.902 | Respiratory Toxicity | 0.302 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.32 | IGC50 | 2.853 |
| LC50FM | 2.828 | LC50DM | 4.195 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.012 | NR-Aromatase | 0.038 |
| NR-ER | 0.301 | NR-ER-LBD | 0.27 |
| NR-PPAR-gamma | 0.142 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.308 | SR-HSE | 0.06 |
| SR-MMP | 0.013 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.