Compound information
- Natural Products
- ZC110268
- Molecular Formula
- C14H19N3O3
- Molecular Weight
- 277.142641468 g/mol
- Structure
-
- IUPAC Name
- benzyl (3R)-3-[(2-aminoacetyl)amino]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C14H19N3O3/c15-8-13(18)16-12-6-7-17(9-12)14(19)20-10-11-4-2-1-3-5-11/h1-5,12H,6-10,15H2,(H,16,18)/t12-/m1/s1
- InChI Key
- OAPDFULMAFAUJY-GFCCVEGCSA-N
- SMILES
- NCC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000079392793
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.66 Å2 | LogP | 0.723 |
| LogS | -0.502 | LogD | 0.607 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.993 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.191 | Caco-2 | -4.798 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 19.83 |
| VD | 1.593 | Fu | 0.019 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.262 | CYP2C19 substrate | 0.717 |
| CYP2C8 substrate | 0.684 | CYP2C9 inhibitor | 0.111 |
| CYP2C9 substrate | 0.931 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.754 | CYP2E1 substrate | 0.596 |
| CYP3A4 inhibitor | 0.282 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.905 | CL | 2.438 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.767 |
| Mutagenicity | 0.923 | Rat Oral Acute Toxicity | 0.241 |
| FDAMDD | 0.362 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.115 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.18 | Respiratory Toxicity | 0.202 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.072 | IGC50 | 2.3 |
| LC50FM | 2.727 | LC50DM | 0.24 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.381 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.005 | NR-Aromatase | 0.019 |
| NR-ER | 0.255 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.147 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.26 | SR-HSE | 0.109 |
| SR-MMP | 0.006 | SR-p53 | 0.024 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.