Compound information
- Natural Products
- ZC1584149
- Molecular Formula
- C20H22FN3O5S
- Molecular Weight
- 435.126420024 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]carbamate
- InChI
- InChI=1S/C20H22FN3O5S/c1-2-29-20(26)22-17-7-3-15(4-8-17)19(25)23-11-13-24(14-12-23)30(27,28)18-9-5-16(21)6-10-18/h3-10H,2,11-14H2,1H3,(H,22,26)
- InChI Key
- YGHZSNAECIEOIF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
- Source
- ZINC000026944580
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 2.292 |
| LogS | -3.788 | LogD | 2.691 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.05 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.911 | Caco-2 | -4.466 |
| MDCK | -4.916 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 83.918 |
| VD | 0.631 | Fu | 1.654 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.269 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.838 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.911 | CYP2E1 substrate | 0.811 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.19 | CL | 1.171 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.206 | Hepatotoxicity | 0.789 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.161 |
| FDAMDD | 0.13 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.311 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.616 | IGC50 | 3.708 |
| LC50FM | -6.429 | LC50DM | -4.184 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.186 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.308 | NR-Aromatase | 0.097 |
| NR-ER | 0.564 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.198 | SR-ARE | 0.793 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.074 |
| SR-MMP | 0.23 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.