Compound information
- Natural Products
- ZC176943
- Molecular Formula
- C14H19N3O3S
- Molecular Weight
- 309.114712468 g/mol
- Structure
-
- IUPAC Name
- N-allyl-4-(benzenesulfonyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H19N3O3S/c1-2-8-15-14(18)16-9-11-17(12-10-16)21(19,20)13-6-4-3-5-7-13/h2-7H,1,8-12H2,(H,15,18)
- InChI Key
- YXXCYANIMBYBGD-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000017115937
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 0.914 |
| LogS | -1.592 | LogD | 1.142 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.995 |
| HIA | 0.969 | F20 % | 0.986 |
| F30 % | 0.199 | Caco-2 | -4.487 |
| MDCK | -4.981 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 57.337 |
| VD | 1.486 | Fu | 0.317 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.454 |
| CYP2A6 substrate | 0.59 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.162 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.928 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.772 | CL | 7.845 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.81 |
| Mutagenicity | 0.35 | Rat Oral Acute Toxicity | 0.239 |
| FDAMDD | 0.392 | Skin Sensitization | 0.028 |
| Carcinogenicity | 0.727 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.085 | Respiratory Toxicity | 0.357 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.374 | IGC50 | 2.783 |
| LC50FM | 1.878 | LC50DM | -1.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.044 | NR-Aromatase | 0.034 |
| NR-ER | 0.238 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.191 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.071 |
| SR-MMP | 0.01 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.