Compound information
- Natural Products
- ZC817399
- Molecular Formula
- C16H22N2O3
- Molecular Weight
- 290.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl (2R)-2-(isopropylcarbamoyl)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C16H22N2O3/c1-12(2)17-15(19)14-9-6-10-18(14)16(20)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,17,19)/t14-/m1/s1
- InChI Key
- SHJZPYCTHTUGQA-CQSZACIVSA-N
- SMILES
- CC(C)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
- Source
- ZINC000000046893
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 2.429 |
| LogS | -3.143 | LogD | 2.729 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.013 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.927 | Caco-2 | -4.4 |
| MDCK | -4.569 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.956 | PPB | 60.905 |
| VD | 0.929 | Fu | 0.694 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.279 | CYP1A2 substrate | 0.573 |
| CYP2A6 substrate | 0.634 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.074 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.61 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.732 | CL | 5.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.553 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.288 |
| FDAMDD | 0.243 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.069 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.027 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.221 | IGC50 | 2.575 |
| LC50FM | 2.855 | LC50DM | 4.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.004 | NR-Aromatase | 0.026 |
| NR-ER | 0.275 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.289 | SR-HSE | 0.088 |
| SR-MMP | 0.007 | SR-p53 | 0.019 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.