Compound information
- Natural Products
- ZC1267827
- Molecular Formula
- C18H29N3O6S
- Molecular Weight
- 415.177706648 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[3-[3-(dimethylsulfamoyl)-4-ethoxy-anilino]-3-oxo-propyl]carbamate
- InChI
- InChI=1S/C18H29N3O6S/c1-7-26-14-9-8-13(12-15(14)28(24,25)21(5)6)20-16(22)10-11-19-17(23)27-18(2,3)4/h8-9,12H,7,10-11H2,1-6H3,(H,19,23)(H,20,22)
- InChI Key
- CDWINNWWQRXOOS-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N(C)C
- Source
- ZINC000008348665
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 1 |
| Heteroatom Count | 10 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 114.04 Å2 | LogP | 2.059 |
| LogS | -3.577 | LogD | 2.87 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.96 |
| HIA | 0.958 | F20 % | 0.982 |
| F30 % | 0.574 | Caco-2 | -5.96 |
| MDCK | -5.697 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.9 | PPB | 89.359 |
| VD | 1.62 | Fu | 0.881 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.029 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.643 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.555 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.799 | CYP2E1 substrate | 0.371 |
| CYP3A4 inhibitor | 0.461 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 9.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.846 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.066 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.169 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.187 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.426 | IGC50 | 1.93 |
| LC50FM | 3.496 | LC50DM | 4.202 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.202 | NR-Aromatase | 0.201 |
| NR-ER | 0.339 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.237 | SR-ARE | 0.703 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.177 |
| SR-MMP | 0.303 | SR-p53 | 0.113 |
Similar covalent drugs
No similar covalent drugs found for this compound.