Compound information
- Natural Products
- ZC288189
- Molecular Formula
- C10H13NO2S
- Molecular Weight
- 211.066699656 g/mol
- Structure
-
- IUPAC Name
- N-(cyclopropylmethyl)benzenesulfonamide
- InChI
- InChI=1S/C10H13NO2S/c12-14(13,11-8-9-6-7-9)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
- InChI Key
- ZEEQKMBWAJJCNO-UHFFFAOYSA-N
- SMILES
- O=S(=O)(NCC1CC1)c1ccccc1
- Source
- ZINC000024433813
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.752 |
| LogS | -2.32 | LogD | 1.837 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.192 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.951 | Caco-2 | -5.297 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.662 | PPB | 73.651 |
| VD | 1.075 | Fu | 0.466 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.037 | CYP1A2 substrate | 0.389 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.345 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.637 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.48 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 2.809 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.783 |
| Mutagenicity | 0.087 | Rat Oral Acute Toxicity | 0.091 |
| FDAMDD | 0.654 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.277 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.717 | IGC50 | 2.947 |
| LC50FM | 3.128 | LC50DM | 4.324 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.014 | NR-Aromatase | 0.062 |
| NR-ER | 0.345 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.203 | SR-ARE | 0.079 |
| SR-ATAD5 | 0.318 | SR-HSE | 0.061 |
| SR-MMP | 0.028 | SR-p53 | 0.014 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.