Compound information
- Natural Products
- ZC466526
- Molecular Formula
- C12H16N2O4
- Molecular Weight
- 252.111006992 g/mol
- Structure
-
- IUPAC Name
- [4-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate
- InChI
- InChI=1S/C12H16N2O4/c1-13(2)11(15)17-9-5-7-10(8-6-9)18-12(16)14(3)4/h5-8H,1-4H3
- InChI Key
- ULXRHTUWSOLFAL-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)Oc1ccc(OC(=O)N(C)C)cc1
- Source
- ZINC000000472831
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.08 Å2 | LogP | 1.074 |
| LogS | -2.325 | LogD | 1.543 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.342 |
| HIA | 0.0 | F20 % | 0.0 |
| F30 % | 0.012 | Caco-2 | -4.478 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.958 | PPB | 56.76 |
| VD | 1.578 | Fu | 0.135 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.504 |
| CYP2A6 substrate | 0.665 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.224 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.091 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.878 | CYP2E1 substrate | 0.771 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.876 | CL | 9.004 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.052 |
| Mutagenicity | 0.606 | Rat Oral Acute Toxicity | 0.996 |
| FDAMDD | 0.127 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.909 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.056 | Respiratory Toxicity | 0.61 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.645 | IGC50 | 2.048 |
| LC50FM | 4.396 | LC50DM | 5.386 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.464 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.056 | NR-Aromatase | 0.079 |
| NR-ER | 0.541 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.2 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.343 | SR-HSE | 0.101 |
| SR-MMP | 0.011 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.