Compound information
- Natural Products
- ZC418111
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
- InChI
- InChI=1S/C16H22N2O3S/c1-13-12-15(13)16(19)17-8-5-9-18(11-10-17)22(20,21)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3/t13-,15-/m1/s1
- InChI Key
- VWOUWODMWRXMCQ-UKRRQHHQSA-N
- SMILES
- C[C@@H]1C[C@H]1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000055645351
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 | 1.599 |
| LogS | -2.824 | LogD | 1.812 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.333 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.934 | Caco-2 | -4.799 |
| MDCK | -4.63 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.941 | PPB | 79.186 |
| VD | 0.9 | Fu | 0.778 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.743 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.402 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.553 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.489 | CL | 7.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.843 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.262 |
| FDAMDD | 0.652 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.446 | Respiratory Toxicity | 0.382 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.202 | IGC50 | 2.595 |
| LC50FM | -0.589 | LC50DM | 2.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.248 | NR-AR-LBD | 0.328 |
| NR-AhR | 0.021 | NR-Aromatase | 0.088 |
| NR-ER | 0.274 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.104 | SR-ARE | 0.319 |
| SR-ATAD5 | 0.289 | SR-HSE | 0.083 |
| SR-MMP | 0.015 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.