Compound information
- Natural Products
- ZC245876
- Molecular Formula
- C20H29N3O6S
- Molecular Weight
- 439.177706648 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[4-(methylcarbamoyl)piperidine-1-carbonyl]-3-methylsulfonyl-propyl]carbamate
- InChI
- InChI=1S/C20H29N3O6S/c1-21-18(24)16-8-11-23(12-9-16)19(25)17(10-13-30(2,27)28)22-20(26)29-14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,24)(H,22,26)/t17-/m0/s1
- InChI Key
- ASWZMJJUQBPFJT-KRWDZBQOSA-N
- SMILES
- CNC(=O)C1CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000036394761
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 121.88 Å2 | LogP | -0.423 |
| LogS | -2.434 | LogD | 0.828 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.171 | Pgp substrate | 0.994 |
| HIA | 0.677 | F20 % | 0.988 |
| F30 % | 0.013 | Caco-2 | -5.808 |
| MDCK | -5.533 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.042 | PPB | 70.823 |
| VD | 0.354 | Fu | 0.62 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.503 |
| CYP2A6 substrate | 0.342 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.08 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.497 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.728 | CYP2E1 substrate | 0.222 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.623 | CL | 1.229 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.157 | Rat Oral Acute Toxicity | 0.078 |
| FDAMDD | 0.594 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.707 | IGC50 | 1.77 |
| LC50FM | -2.102 | LC50DM | -0.77 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.259 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.003 | NR-Aromatase | 0.034 |
| NR-ER | 0.238 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.259 |
| SR-ATAD5 | 0.291 | SR-HSE | 0.295 |
| SR-MMP | 0.011 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.