Compound information
- Natural Products
- ZC408736
- Molecular Formula
- C12H15ClN2O3S
- Molecular Weight
- 302.04919102 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N-cyclopropyl-3-(dimethylsulfamoyl)benzamide
- InChI
- InChI=1S/C12H15ClN2O3S/c1-15(2)19(17,18)11-7-8(3-6-10(11)13)12(16)14-9-4-5-9/h3,6-7,9H,4-5H2,1-2H3,(H,14,16)
- InChI Key
- ABDIOGKGWMSLAN-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl
- Source
- ZINC000008392765
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 1.55 |
| LogS | -3.502 | LogD | 1.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.115 | Pgp substrate | 0.998 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.966 | Caco-2 | -4.811 |
| MDCK | -5.071 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.219 | PPB | 95.58 |
| VD | 0.837 | Fu | 0.735 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.904 | CYP1A2 substrate | 0.467 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.277 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.251 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.303 |
| CYP3A4 inhibitor | 0.769 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.173 | CL | 7.121 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.147 | Hepatotoxicity | 0.774 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.127 |
| FDAMDD | 0.146 | Skin Sensitization | 0.14 |
| Carcinogenicity | 0.475 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.261 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.519 | IGC50 | 3.271 |
| LC50FM | 2.317 | LC50DM | 3.818 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.026 | NR-Aromatase | 0.702 |
| NR-ER | 0.303 | NR-ER-LBD | 0.478 |
| NR-PPAR-gamma | 0.402 | SR-ARE | 0.632 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.626 |
| SR-MMP | 0.034 | SR-p53 | 0.103 |
Similar covalent drugs
No similar covalent drugs found for this compound.