Compound information
- Natural Products
- ZC1269210
- Molecular Formula
- C19H27N3O5S
- Molecular Weight
- 409.167141964 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[[(3R)-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-/m1/s1
- InChI Key
- AXYAAVJFNDSVIM-OAHLLOKOSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCC3)C2)cc1
- Source
- ZINC000002701948
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 | 2.46 |
| LogS | -3.132 | LogD | 2.047 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.645 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.313 | Caco-2 | -4.891 |
| MDCK | -5.071 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.562 | PPB | 90.806 |
| VD | 0.701 | Fu | 0.887 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.497 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.267 | CYP2C19 substrate | 0.747 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.129 |
| CYP2C9 substrate | 0.917 | CYP2D6 inhibitor | 0.142 |
| CYP2D6 substrate | 0.779 | CYP2E1 substrate | 0.53 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.419 | CL | 6.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.878 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.068 |
| FDAMDD | 0.436 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.066 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.2 | IGC50 | 3.102 |
| LC50FM | -3.039 | LC50DM | -3.055 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.082 | NR-Aromatase | 0.171 |
| NR-ER | 0.423 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.753 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.105 |
| SR-MMP | 0.064 | SR-p53 | 0.117 |
Similar covalent drugs
No similar covalent drugs found for this compound.