Compound information
- Natural Products
- ZC1000744
- Molecular Formula
- C19H26N2O5
- Molecular Weight
- 362.184171932 g/mol
- Structure
-
- IUPAC Name
- benzyl (2R)-2-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C19H26N2O5/c1-13(2)16(18(23)25-3)20-17(22)15-10-7-11-21(15)19(24)26-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
- InChI Key
- KVSIIRHAJPKXBM-CVEARBPZSA-N
- SMILES
- COC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(C)C
- Source
- ZINC000001655774
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.94 Å2 | LogP | 2.787 |
| LogS | -3.377 | LogD | 2.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.238 | Pgp substrate | 0.03 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.852 | Caco-2 | -4.629 |
| MDCK | -4.726 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.38 | PPB | 67.31 |
| VD | 0.587 | Fu | 0.991 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.72 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.761 | CYP2C9 inhibitor | 0.043 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.566 | CYP2E1 substrate | 0.353 |
| CYP3A4 inhibitor | 0.146 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.724 | CL | 5.192 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.114 |
| FDAMDD | 0.209 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.273 | IGC50 | 2.866 |
| LC50FM | 2.948 | LC50DM | 4.678 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.003 | NR-Aromatase | 0.039 |
| NR-ER | 0.256 | NR-ER-LBD | 0.415 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.077 |
| SR-ATAD5 | 0.285 | SR-HSE | 0.091 |
| SR-MMP | 0.008 | SR-p53 | 0.024 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.