Compound information
- Natural Products
- ZC440332
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- (4-methylsulfonyl-1,4-diazepan-1-yl)-[(1R,2S)-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-/m1/s1
- InChI Key
- UPJVUAIPOUDVAY-HUUCEWRRSA-N
- SMILES
- CS(=O)(=O)N1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
- Source
- ZINC000083984914
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 | 1.509 |
| LogS | -2.567 | LogD | 1.225 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.984 |
| HIA | 0.966 | F20 % | 0.979 |
| F30 % | 0.748 | Caco-2 | -4.85 |
| MDCK | -4.537 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 65.218 |
| VD | 1.055 | Fu | 0.343 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.414 |
| CYP2A6 substrate | 0.738 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.142 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.572 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.81 | CYP2E1 substrate | 0.638 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 5.362 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.909 |
| Mutagenicity | 0.463 | Rat Oral Acute Toxicity | 0.656 |
| FDAMDD | 0.905 | Skin Sensitization | 0.462 |
| Carcinogenicity | 0.144 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.401 | Respiratory Toxicity | 0.724 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.303 | IGC50 | 2.13 |
| LC50FM | 0.322 | LC50DM | 0.887 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.692 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.01 | NR-Aromatase | 0.03 |
| NR-ER | 0.304 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.107 | SR-ARE | 0.097 |
| SR-ATAD5 | 0.261 | SR-HSE | 0.374 |
| SR-MMP | 0.012 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.