Compound information
- Natural Products
- ZC1194513
- Molecular Formula
- C10H10Cl2O2S
- Molecular Weight
- 263.97785592 g/mol
- Structure
-
- IUPAC Name
- [(1S)-2,2-dichlorocyclopropyl]methylsulfonylbenzene
- InChI
- InChI=1S/C10H10Cl2O2S/c11-10(12)6-8(10)7-15(13,14)9-4-2-1-3-5-9/h1-5,8H,6-7H2/t8-/m0/s1
- InChI Key
- SANAKEQUMSCXGR-QMMMGPOBSA-N
- SMILES
- O=S(=O)(C[C@@H]1CC1(Cl)Cl)c1ccccc1
- Source
- ZINC000000088323
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.484 |
| LogS | -3.125 | LogD | 2.306 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.015 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.961 | Caco-2 | -4.657 |
| MDCK | -4.505 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 73.771 |
| VD | 1.167 | Fu | 0.667 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.427 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.625 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.101 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.5 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.799 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.232 | CL | 1.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.219 | Hepatotoxicity | 0.937 |
| Mutagenicity | 0.167 | Rat Oral Acute Toxicity | 0.23 |
| FDAMDD | 0.8 | Skin Sensitization | 0.074 |
| Carcinogenicity | 0.797 | Eye Corrosion | 0.957 |
| Eye Irritation | 0.902 | Respiratory Toxicity | 0.636 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.495 | IGC50 | 3.244 |
| LC50FM | 3.184 | LC50DM | 4.82 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.145 | NR-AR-LBD | 0.882 |
| NR-AhR | 0.013 | NR-Aromatase | 0.083 |
| NR-ER | 0.25 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.805 | SR-ARE | 0.769 |
| SR-ATAD5 | 0.665 | SR-HSE | 0.065 |
| SR-MMP | 0.696 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.