Compound information
- Natural Products
- ZC424701
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone
- InChI
- InChI=1S/C16H22N2O3S/c1-13-3-7-15(8-4-13)22(20,21)18-10-2-9-17(11-12-18)16(19)14-5-6-14/h3-4,7-8,14H,2,5-6,9-12H2,1H3
- InChI Key
- OZFDPYPSWQPBRS-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000023041087
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 1.791 |
| LogS | -3.13 | LogD | 2.019 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.371 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.873 | Caco-2 | -4.431 |
| MDCK | -4.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 90.941 |
| VD | 0.678 | Fu | 0.803 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.452 |
| CYP2A6 substrate | 0.552 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.82 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.104 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.313 |
| CYP3A4 inhibitor | 0.227 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.168 | CL | 5.939 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.854 | Hepatotoxicity | 0.912 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.425 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.201 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.04 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.488 | IGC50 | 2.856 |
| LC50FM | -2.968 | LC50DM | 2.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.034 | NR-Aromatase | 0.313 |
| NR-ER | 0.305 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.139 | SR-ARE | 0.572 |
| SR-ATAD5 | 0.271 | SR-HSE | 0.1 |
| SR-MMP | 0.014 | SR-p53 | 0.031 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.