Compound information
- Natural Products
- ZC436611
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- (4-methylsulfonyl-1,4-diazepan-1-yl)-[(1S,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-CABCVRRESA-N
- SMILES
- CS(=O)(=O)N1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
- Source
- ZINC000083984918
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 | 1.489 |
| LogS | -2.029 | LogD | 0.949 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.991 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.778 | Caco-2 | -4.678 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 77.597 |
| VD | 1.019 | Fu | 0.275 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.452 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.132 | CYP2C19 substrate | 0.985 |
| CYP2C8 substrate | 0.633 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.629 | CL | 5.693 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.258 | Rat Oral Acute Toxicity | 0.654 |
| FDAMDD | 0.901 | Skin Sensitization | 0.374 |
| Carcinogenicity | 0.211 | Eye Corrosion | 0.02 |
| Eye Irritation | 0.381 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.038 | IGC50 | 2.108 |
| LC50FM | 2.188 | LC50DM | 1.552 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.643 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.009 | NR-Aromatase | 0.026 |
| NR-ER | 0.291 | NR-ER-LBD | 0.7 |
| NR-PPAR-gamma | 0.118 | SR-ARE | 0.06 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.338 |
| SR-MMP | 0.01 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.