Compound information
- Natural Products
- ZC1009373
- Molecular Formula
- C19H26N2O5
- Molecular Weight
- 362.184171932 g/mol
- Structure
-
- IUPAC Name
- benzyl (2S)-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-/m0/s1
- InChI Key
- KVSIIRHAJPKXBM-HOTGVXAUSA-N
- SMILES
- COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)C
- Source
- ZINC000001655776
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 | 2.734 |
| LogS | -3.358 | LogD | 2.622 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.364 | Pgp substrate | 0.047 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.851 | Caco-2 | -4.514 |
| MDCK | -4.85 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 79.648 |
| VD | 0.844 | Fu | 1.329 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.272 | CYP2C19 substrate | 0.971 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.302 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.785 | CYP2E1 substrate | 0.234 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.608 | CL | 5.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.394 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.342 | IGC50 | 2.858 |
| LC50FM | 2.874 | LC50DM | 4.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.166 |
| NR-AhR | 0.003 | NR-Aromatase | 0.085 |
| NR-ER | 0.248 | NR-ER-LBD | 0.495 |
| NR-PPAR-gamma | 0.178 | SR-ARE | 0.065 |
| SR-ATAD5 | 0.333 | SR-HSE | 0.156 |
| SR-MMP | 0.072 | SR-p53 | 0.021 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.