Compound information
- Natural Products
- ZC896972
- Molecular Formula
- C16H16N2O4
- Molecular Weight
- 300.111006992 g/mol
- Structure
-
- IUPAC Name
- phenyl N-[4-(2-amino-2-oxo-ethoxy)phenyl]-N-methyl-carbamate
- InChI
- InChI=1S/C16H16N2O4/c1-18(16(20)22-14-5-3-2-4-6-14)12-7-9-13(10-8-12)21-11-15(17)19/h2-10H,11H2,1H3,(H2,17,19)
- InChI Key
- IHWFOCIQPMFNOI-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccccc1)c1ccc(OCC(N)=O)cc1
- Source
- ZINC000095427514
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.86 Å2 | LogP | 1.558 |
| LogS | -3.283 | LogD | 1.815 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.636 | Pgp substrate | 0.023 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.884 | Caco-2 | -5.019 |
| MDCK | -4.704 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.826 | PPB | 63.64 |
| VD | 0.764 | Fu | 1.148 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.843 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.23 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.063 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.125 |
| CYP2D6 substrate | 0.751 | CYP2E1 substrate | 0.611 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.677 | CL | 8.547 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.401 | Hepatotoxicity | 0.732 |
| Mutagenicity | 0.783 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.146 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.656 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.064 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.345 | IGC50 | 3.679 |
| LC50FM | 4.05 | LC50DM | 4.414 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.526 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.573 | NR-Aromatase | 0.029 |
| NR-ER | 0.861 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.664 | SR-ARE | 0.679 |
| SR-ATAD5 | 0.729 | SR-HSE | 0.143 |
| SR-MMP | 0.126 | SR-p53 | 0.647 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.