Compound information
- Natural Products
- ZC573079
- Molecular Formula
- C17H24N2O3S
- Molecular Weight
- 336.150763628 g/mol
- Structure
-
- IUPAC Name
- (4-ethylsulfonyl-1,4-diazepan-1-yl)-[(1R,2R)-2-phenylcyclopropyl]methanone
- InChI
- InChI=1S/C17H24N2O3S/c1-2-23(21,22)19-10-6-9-18(11-12-19)17(20)16-13-15(16)14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3/t15-,16+/m0/s1
- InChI Key
- FWHQKMMNRJJTHN-JKSUJKDBSA-N
- SMILES
- CCS(=O)(=O)N1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
- Source
- ZINC001772808921
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 1.708 |
| LogS | -2.505 | LogD | 1.618 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.985 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.852 | Caco-2 | -4.924 |
| MDCK | -4.375 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 61.612 |
| VD | 1.027 | Fu | 0.395 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.441 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.112 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.625 | CYP2E1 substrate | 0.414 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.711 | CL | 5.227 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.853 |
| Mutagenicity | 0.059 | Rat Oral Acute Toxicity | 0.553 |
| FDAMDD | 0.828 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.385 | Respiratory Toxicity | 0.669 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.162 | IGC50 | 2.419 |
| LC50FM | -0.716 | LC50DM | 1.187 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.407 |
| NR-AhR | 0.024 | NR-Aromatase | 0.024 |
| NR-ER | 0.321 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.103 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.427 | SR-HSE | 0.759 |
| SR-MMP | 0.022 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.