Compound information
- Natural Products
- ZC1050515
- Molecular Formula
- C19H26N2O5S
- Molecular Weight
- 394.156242932 g/mol
- Structure
-
- IUPAC Name
- benzyl (2R)-2-[[(1S)-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+/m0/s1
- InChI Key
- DLPVKQNXLTYXOG-JKSUJKDBSA-N
- SMILES
- COC(=O)[C@H](CCSC)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
- Source
- ZINC000004764301
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 | 2.774 |
| LogS | -3.58 | LogD | 2.664 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.939 | Pgp substrate | 0.022 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.32 | Caco-2 | -4.677 |
| MDCK | -4.58 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.078 | PPB | 73.105 |
| VD | 0.872 | Fu | 1.181 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.626 |
| CYP2A6 substrate | 0.519 | CYP2B6 substrate | 0.537 |
| CYP2C19 inhibitor | 0.698 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.838 | CYP2E1 substrate | 0.272 |
| CYP3A4 inhibitor | 0.161 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.714 | CL | 4.641 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.101 |
| FDAMDD | 0.695 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.409 | IGC50 | 2.51 |
| LC50FM | 2.259 | LC50DM | 4.834 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.395 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.003 | NR-Aromatase | 0.03 |
| NR-ER | 0.296 | NR-ER-LBD | 0.427 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.102 |
| SR-ATAD5 | 0.312 | SR-HSE | 0.123 |
| SR-MMP | 0.01 | SR-p53 | 0.038 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.