Compound information
- Natural Products
- ZC866349
- Molecular Formula
- C20H29N3O5S
- Molecular Weight
- 423.182792028 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C20H29N3O5S/c1-2-28-20(25)22-15-13-21(14-16-22)19(24)10-7-17-5-8-18(9-6-17)29(26,27)23-11-3-4-12-23/h5-6,8-9H,2-4,7,10-16H2,1H3
- InChI Key
- VIDVTAFBZABVPM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
- Source
- ZINC000029489581
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.23 Å2 | LogP | 2.08 |
| LogS | -3.506 | LogD | 1.661 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.924 | Pgp substrate | 0.991 |
| HIA | 0.973 | F20 % | 0.927 |
| F30 % | 0.347 | Caco-2 | -4.517 |
| MDCK | -4.756 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 80.13 |
| VD | 1.129 | Fu | 0.683 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.393 |
| CYP2A6 substrate | 0.324 | CYP2B6 substrate | 0.434 |
| CYP2C19 inhibitor | 0.519 | CYP2C19 substrate | 0.527 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.556 |
| CYP2C9 substrate | 0.154 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.262 | CYP2E1 substrate | 0.199 |
| CYP3A4 inhibitor | 0.345 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 3.354 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.658 |
| Mutagenicity | 0.163 | Rat Oral Acute Toxicity | 0.686 |
| FDAMDD | 0.476 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.309 | IGC50 | 3.001 |
| LC50FM | -7.771 | LC50DM | -4.084 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.342 |
| NR-AhR | 0.089 | NR-Aromatase | 0.014 |
| NR-ER | 0.294 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.106 | SR-ARE | 0.586 |
| SR-ATAD5 | 0.252 | SR-HSE | 0.089 |
| SR-MMP | 0.013 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.