Compound information
- Natural Products
- ZC1861157
- Molecular Formula
- C18H29N3O3S
- Molecular Weight
- 367.192962788 g/mol
- Structure
-
- IUPAC Name
- 1-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-butyl-urea
- InChI
- InChI=1S/C18H29N3O3S/c1-3-4-11-19-18(22)20-16-10-9-15(2)17(14-16)25(23,24)21-12-7-5-6-8-13-21/h9-10,14H,3-8,11-13H2,1-2H3,(H2,19,20,22)
- InChI Key
- DLWXRDWEHHXWFK-UHFFFAOYSA-N
- SMILES
- CCCCNC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
- Source
- ZINC000006940838
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 4.174 |
| LogS | -5.006 | LogD | 3.835 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.948 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.808 | Caco-2 | -4.94 |
| MDCK | -5.01 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 98.379 |
| VD | 1.473 | Fu | 1.469 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.947 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.768 |
| CYP2C9 substrate | 0.416 | CYP2D6 inhibitor | 0.079 |
| CYP2D6 substrate | 0.805 | CYP2E1 substrate | 0.437 |
| CYP3A4 inhibitor | 0.233 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.487 | CL | 7.175 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.625 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.351 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.391 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 3.746 |
| LC50FM | 4.418 | LC50DM | 4.608 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.194 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.075 | NR-Aromatase | 0.903 |
| NR-ER | 0.326 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.41 | SR-ARE | 0.744 |
| SR-ATAD5 | 0.358 | SR-HSE | 0.049 |
| SR-MMP | 0.757 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.