Compound information
- Natural Products
- ZC435282
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- (4-methylsulfonyl-1,4-diazepan-1-yl)-[(1R,2R)-2-phenylcyclopropyl]methanone
- InChI
- InChI=1S/C16H22N2O3S/c1-22(20,21)18-9-5-8-17(10-11-18)16(19)15-12-14(15)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15+/m0/s1
- InChI Key
- UPJVUAIPOUDVAY-LSDHHAIUSA-N
- SMILES
- CS(=O)(=O)N1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
- Source
- ZINC000107316610
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 | 1.275 |
| LogS | -2.611 | LogD | 1.189 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.991 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.863 | Caco-2 | -4.919 |
| MDCK | -4.559 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 61.897 |
| VD | 0.924 | Fu | 0.396 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.401 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.129 | CYP2C19 substrate | 0.704 |
| CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.599 | CYP2E1 substrate | 0.672 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.781 | CL | 5.281 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.871 |
| Mutagenicity | 0.824 | Rat Oral Acute Toxicity | 0.567 |
| FDAMDD | 0.87 | Skin Sensitization | 0.667 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.503 | Respiratory Toxicity | 0.69 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.161 | IGC50 | 2.191 |
| LC50FM | -0.262 | LC50DM | 0.905 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.629 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.01 | NR-Aromatase | 0.023 |
| NR-ER | 0.322 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.086 | SR-ARE | 0.147 |
| SR-ATAD5 | 0.222 | SR-HSE | 0.263 |
| SR-MMP | 0.012 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.