Compound information
- Natural Products
- ZC86529
- Molecular Formula
- C9H11NO3S
- Molecular Weight
- 213.045964212 g/mol
- Structure
-
- IUPAC Name
- N-[[(2S)-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-/m0/s1
- InChI Key
- VQFUCMWNUPUDHN-QMMMGPOBSA-N
- SMILES
- O=S(=O)(NC[C@H]1CO1)c1ccccc1
- Source
- ZINC000034080551
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 | 0.459 |
| LogS | -1.433 | LogD | 0.912 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.032 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -4.9 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.525 | PPB | 57.534 |
| VD | 1.115 | Fu | 0.519 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.406 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.072 | CYP2C19 substrate | 0.812 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.806 | CYP2E1 substrate | 0.772 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 1.111 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.82 |
| Mutagenicity | 0.841 | Rat Oral Acute Toxicity | 0.135 |
| FDAMDD | 0.328 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.615 | Eye Corrosion | 0.133 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.444 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.726 | IGC50 | 2.993 |
| LC50FM | 2.974 | LC50DM | 3.92 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.01 | NR-Aromatase | 0.036 |
| NR-ER | 0.311 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.062 |
| SR-MMP | 0.012 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.