Compound information
- Natural Products
- ZC246440
- Molecular Formula
- C20H29N3O6S
- Molecular Weight
- 439.177706648 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-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-/m1/s1
- InChI Key
- ASWZMJJUQBPFJT-QGZVFWFLSA-N
- SMILES
- CNC(=O)C1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000036394760
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 | -0.39 |
| LogS | -2.538 | LogD | 0.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.183 | Pgp substrate | 0.992 |
| HIA | 0.946 | F20 % | 0.99 |
| F30 % | 0.009 | Caco-2 | -5.987 |
| MDCK | -5.645 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.455 | PPB | 60.706 |
| VD | 0.318 | Fu | 0.479 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.472 |
| CYP2A6 substrate | 0.282 | CYP2B6 substrate | 0.534 |
| CYP2C19 inhibitor | 0.152 | CYP2C19 substrate | 0.612 |
| CYP2C8 substrate | 0.526 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.891 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.636 | CYP2E1 substrate | 0.278 |
| CYP3A4 inhibitor | 0.368 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.73 | CL | 1.487 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.306 | Rat Oral Acute Toxicity | 0.089 |
| FDAMDD | 0.422 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.932 | IGC50 | 1.683 |
| LC50FM | -0.786 | LC50DM | -1.137 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.439 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.003 | NR-Aromatase | 0.025 |
| NR-ER | 0.264 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.182 | SR-ARE | 0.23 |
| SR-ATAD5 | 0.267 | SR-HSE | 0.248 |
| SR-MMP | 0.013 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.