Compound information
- Natural Products
- ZC183288
- Molecular Formula
- C9H11NO2S
- Molecular Weight
- 197.051049592 g/mol
- Structure
-
- IUPAC Name
- N-cyclopropylbenzenesulfonamide
- InChI
- InChI=1S/C9H11NO2S/c11-13(12,10-8-6-7-8)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2
- InChI Key
- LWYFOMBILXJGAS-UHFFFAOYSA-N
- SMILES
- O=S(=O)(NC1CC1)c1ccccc1
- Source
- ZINC000004723841
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.011 |
| LogS | -1.747 | LogD | 1.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.405 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.967 | Caco-2 | -4.789 |
| MDCK | -5.276 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.372 | PPB | 61.099 |
| VD | 1.066 | Fu | 0.482 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.413 |
| CYP2A6 substrate | 0.596 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.195 | CYP2C19 substrate | 0.628 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.6 | CYP2E1 substrate | 0.22 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.635 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.116 | CL | 1.116 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.581 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.121 |
| FDAMDD | 0.614 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.847 | Respiratory Toxicity | 0.524 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.823 | IGC50 | 2.749 |
| LC50FM | 2.802 | LC50DM | 3.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.012 | NR-Aromatase | 0.04 |
| NR-ER | 0.264 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.215 | SR-ARE | 0.081 |
| SR-ATAD5 | 0.309 | SR-HSE | 0.067 |
| SR-MMP | 0.045 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.