Compound information
- Natural Products
- ZC1720398
- Molecular Formula
- C16H15NO4
- Molecular Weight
- 285.10010796 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[methyl(phenyl)carbamoyl]oxybenzoate
- InChI
- InChI=1S/C16H15NO4/c1-17(13-6-4-3-5-7-13)16(19)21-14-10-8-12(9-11-14)15(18)20-2/h3-11H,1-2H3
- InChI Key
- PQWYVZPXJUVVOO-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1
- Source
- ZINC000000464698
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 3.142 |
| LogS | -3.785 | LogD | 3.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.018 |
| HIA | 0.965 | F20 % | 0.745 |
| F30 % | 0.318 | Caco-2 | -4.688 |
| MDCK | -4.625 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.113 | PPB | 81.729 |
| VD | 1.424 | Fu | 1.377 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.679 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.665 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.913 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.593 |
| CYP2C9 substrate | 0.094 | CYP2D6 inhibitor | 0.196 |
| CYP2D6 substrate | 0.545 | CYP2E1 substrate | 0.428 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.786 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 8.119 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.08 | Hepatotoxicity | 0.147 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.215 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.161 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.099 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.041 | IGC50 | 4.47 |
| LC50FM | 5.018 | LC50DM | 4.85 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.486 | NR-Aromatase | 0.046 |
| NR-ER | 0.907 | NR-ER-LBD | 0.622 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.16 |
| SR-ATAD5 | 0.72 | SR-HSE | 0.145 |
| SR-MMP | 0.291 | SR-p53 | 0.464 |
Similar covalent drugs
No similar covalent drugs found for this compound.