Compound information
- Natural Products
- ZC316244
- Molecular Formula
- C14H15N3O3
- Molecular Weight
- 273.11134134 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[1-(2-cyanoacetyl)azetidin-3-yl]carbamate
- InChI
- InChI=1S/C14H15N3O3/c15-7-6-13(18)17-8-12(9-17)16-14(19)20-10-11-4-2-1-3-5-11/h1-5,12H,6,8-10H2,(H,16,19)
- InChI Key
- FHQDUAXVPVPWQA-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)N1CC(NC(=O)OCc2ccccc2)C1
- Source
- ZINC001615581253
Warheads
- Nitrile
-
- 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 | 1 |
| Topological Polar Surface Area | 82.43 Å2 | LogP | 0.713 |
| LogS | -2.672 | LogD | 0.815 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.156 | Pgp substrate | 0.992 |
| HIA | 0.058 | F20 % | 0.859 |
| F30 % | 0.0 | Caco-2 | -4.738 |
| MDCK | -4.923 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 40.77 |
| VD | 0.516 | Fu | 0.472 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.797 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.155 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.463 | CYP2E1 substrate | 0.206 |
| CYP3A4 inhibitor | 0.558 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.729 | CL | 5.145 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.372 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.438 | Respiratory Toxicity | 0.76 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.145 | IGC50 | 2.235 |
| LC50FM | 2.811 | LC50DM | 4.983 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.003 | NR-Aromatase | 0.018 |
| NR-ER | 0.223 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.126 |
| SR-MMP | 0.006 | SR-p53 | 0.019 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.