Compound information
- Natural Products
- ZC110593
- Molecular Formula
- C14H19N3O3
- Molecular Weight
- 277.142641468 g/mol
- Structure
-
- IUPAC Name
- benzyl (3S)-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-/m0/s1
- InChI Key
- OAPDFULMAFAUJY-LBPRGKRZSA-N
- SMILES
- NCC(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000079392789
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 | 0.678 |
| LogS | -0.226 | LogD | 0.564 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.995 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.148 | Caco-2 | -5.129 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.102 | PPB | 35.343 |
| VD | 1.288 | Fu | 0.07 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.222 | CYP2C19 substrate | 0.804 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.105 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.906 | CYP2E1 substrate | 0.414 |
| CYP3A4 inhibitor | 0.218 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.917 | CL | 2.68 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.808 |
| Mutagenicity | 0.932 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.435 | Skin Sensitization | 0.86 |
| Carcinogenicity | 0.103 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.095 | Respiratory Toxicity | 0.299 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.017 | IGC50 | 2.305 |
| LC50FM | 2.045 | LC50DM | -1.518 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.335 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.004 | NR-Aromatase | 0.02 |
| NR-ER | 0.229 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.291 | SR-HSE | 0.105 |
| SR-MMP | 0.006 | SR-p53 | 0.016 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.