Compound information
- Natural Products
- ZC1269416
- Molecular Formula
- C20H29N3O5S
- Molecular Weight
- 423.182792028 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-(azepan-1-ylsulfonyl)benzoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C20H29N3O5S/c1-2-28-20(25)22-15-13-21(14-16-22)19(24)17-7-9-18(10-8-17)29(26,27)23-11-5-3-4-6-12-23/h7-10H,2-6,11-16H2,1H3
- InChI Key
- FHFAJMCBEWEPHK-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
- Source
- ZINC000004934364
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.23 Å2 | LogP | 2.34 |
| LogS | -3.732 | LogD | 2.025 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.36 |
| HIA | 0.975 | F20 % | 0.214 |
| F30 % | 0.211 | Caco-2 | -4.538 |
| MDCK | -4.826 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.207 | PPB | 85.571 |
| VD | 1.232 | Fu | 0.801 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.164 | CYP1A2 substrate | 0.464 |
| CYP2A6 substrate | 0.413 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.526 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.765 |
| CYP2C9 substrate | 0.693 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.397 | CYP2E1 substrate | 0.322 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.539 | CL | 2.841 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.354 |
| Mutagenicity | 0.148 | Rat Oral Acute Toxicity | 0.556 |
| FDAMDD | 0.168 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.311 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.452 | IGC50 | 3.647 |
| LC50FM | -5.585 | LC50DM | -4.416 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.344 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.113 | NR-Aromatase | 0.045 |
| NR-ER | 0.373 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.114 | SR-ARE | 0.698 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.13 |
| SR-MMP | 0.017 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.