Compound information
- Natural Products
- ZC1054635
- Molecular Formula
- C19H26N2O5S
- Molecular Weight
- 394.156242932 g/mol
- Structure
-
- IUPAC Name
- benzyl (2R)-2-[[(1R)-1-methoxycarbonyl-3-methylsulfanyl-propyl]carbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C19H26N2O5S/c1-25-18(23)15(10-12-27-2)20-17(22)16-9-6-11-21(16)19(24)26-13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,20,22)/t15-,16-/m1/s1
- InChI Key
- DLPVKQNXLTYXOG-HZPDHXFCSA-N
- SMILES
- COC(=O)[C@@H](CCSC)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
- Source
- ZINC000004764296
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.94 Å2 | LogP | 2.789 |
| LogS | -3.474 | LogD | 2.678 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.018 |
| HIA | 0.966 | F20 % | 0.943 |
| F30 % | 0.149 | Caco-2 | -4.729 |
| MDCK | -4.546 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.177 | PPB | 53.384 |
| VD | 0.844 | Fu | 1.043 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.543 |
| CYP2A6 substrate | 0.415 | CYP2B6 substrate | 0.469 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.585 |
| CYP2C8 substrate | 0.482 | CYP2C9 inhibitor | 0.294 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.493 | CYP2E1 substrate | 0.327 |
| CYP3A4 inhibitor | 0.563 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.717 | CL | 4.611 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.86 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.068 |
| FDAMDD | 0.509 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.878 | IGC50 | 2.341 |
| LC50FM | 2.898 | LC50DM | 4.315 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.003 | NR-Aromatase | 0.024 |
| NR-ER | 0.277 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.125 |
| SR-ATAD5 | 0.285 | SR-HSE | 0.098 |
| SR-MMP | 0.01 | SR-p53 | 0.056 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.