Compound information
- Natural Products
- ZC1121922
- Molecular Formula
- C21H25N3O3S
- Molecular Weight
- 399.16166266 g/mol
- Structure
-
- IUPAC Name
- N-cyclopropyl-4-[4-(m-tolyl)piperazine-1-carbonyl]benzenesulfonamide
- InChI
- InChI=1S/C21H25N3O3S/c1-16-3-2-4-19(15-16)23-11-13-24(14-12-23)21(25)17-5-9-20(10-6-17)28(26,27)22-18-7-8-18/h2-6,9-10,15,18,22H,7-8,11-14H2,1H3
- InChI Key
- FBZZYFXVWUUNBU-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)c1
- Source
- ZINC000016281668
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 2.443 |
| LogS | -4.505 | LogD | 3.023 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.91 | Pgp substrate | 0.987 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.981 | Caco-2 | -4.856 |
| MDCK | -5.406 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 78.68 |
| VD | 1.033 | Fu | 1.31 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.314 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.766 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.837 |
| CYP2C9 substrate | 0.316 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.231 |
| CYP3A4 inhibitor | 0.503 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.144 | CL | 0.995 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.122 | Hepatotoxicity | 0.763 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.388 |
| FDAMDD | 0.468 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.098 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.092 | IGC50 | 2.92 |
| LC50FM | -10.407 | LC50DM | -4.349 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.168 | NR-Aromatase | 0.021 |
| NR-ER | 0.561 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.656 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.07 |
| SR-MMP | 0.089 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.