Compound information
- Natural Products
- ZC613485
- Molecular Formula
- C17H24N2O5S
- Molecular Weight
- 368.140592868 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)propyl]carbamate
- InChI
- InChI=1S/C17H24N2O5S/c1-25(22,23)12-9-15(16(20)19-10-5-6-11-19)18-17(21)24-13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,18,21)/t15-/m0/s1
- InChI Key
- LKEWWIFCYIJIIC-HNNXBMFYSA-N
- SMILES
- CS(=O)(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
- Source
- ZINC000045857487
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 92.78 Å2 | LogP | 0.471 |
| LogS | -2.732 | LogD | 1.143 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.496 | Pgp substrate | 0.946 |
| HIA | 0.904 | F20 % | 0.956 |
| F30 % | 0.009 | Caco-2 | -5.133 |
| MDCK | -4.935 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.122 | PPB | 74.487 |
| VD | 0.277 | Fu | 0.527 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.068 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.258 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.897 | CYP2E1 substrate | 0.211 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.742 | CL | 0.224 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.13 |
| FDAMDD | 0.698 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.057 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.22 | IGC50 | 2.341 |
| LC50FM | 2.355 | LC50DM | 2.986 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.278 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.004 | NR-Aromatase | 0.049 |
| NR-ER | 0.252 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.167 | SR-ARE | 0.484 |
| SR-ATAD5 | 0.272 | SR-HSE | 0.509 |
| SR-MMP | 0.018 | SR-p53 | 0.017 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.