Compound information
- Natural Products
- ZC1266681
- Molecular Formula
- C19H27N3O5S
- Molecular Weight
- 409.167141964 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[[(3S)-3-(piperidine-1-carbonyl)-1-piperidyl]sulfonyl]phenyl]carbamate
- InChI
- InChI=1S/C19H27N3O5S/c1-27-19(24)20-16-7-9-17(10-8-16)28(25,26)22-13-5-6-15(14-22)18(23)21-11-3-2-4-12-21/h7-10,15H,2-6,11-14H2,1H3,(H,20,24)/t15-/m0/s1
- InChI Key
- AXYAAVJFNDSVIM-HNNXBMFYSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)cc1
- Source
- ZINC000002701950
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 2.207 |
| LogS | -2.774 | LogD | 2.101 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.814 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.289 | Caco-2 | -4.56 |
| MDCK | -5.269 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.919 | PPB | 94.472 |
| VD | 1.029 | Fu | 0.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.523 |
| CYP2A6 substrate | 0.633 | CYP2B6 substrate | 0.578 |
| CYP2C19 inhibitor | 0.251 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.47 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.449 | CL | 7.111 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.833 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.621 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.108 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.225 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.329 | IGC50 | 3.421 |
| LC50FM | -4.232 | LC50DM | -2.765 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.114 | NR-Aromatase | 0.556 |
| NR-ER | 0.5 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.738 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.101 |
| SR-MMP | 0.15 | SR-p53 | 0.085 |
Similar covalent drugs
No similar covalent drugs found for this compound.