Compound information
- Natural Products
- ZC1724391
- Molecular Formula
- C17H17NO4
- Molecular Weight
- 299.115758024 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[methyl(p-tolyl)carbamoyl]oxybenzoate
- InChI
- InChI=1S/C17H17NO4/c1-12-4-8-14(9-5-12)18(2)17(20)22-15-10-6-13(7-11-15)16(19)21-3/h4-11H,1-3H3
- InChI Key
- WEQIOCPMRJNVOB-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1
- Source
- ZINC000016319467
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.584 |
| LogS | -4.387 | LogD | 3.671 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.948 | Pgp substrate | 0.039 |
| HIA | 0.96 | F20 % | 0.88 |
| F30 % | 0.467 | Caco-2 | -4.704 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.099 | PPB | 83.768 |
| VD | 1.989 | Fu | 1.597 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.231 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.677 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.773 |
| CYP2C9 substrate | 0.775 | CYP2D6 inhibitor | 0.142 |
| CYP2D6 substrate | 0.847 | CYP2E1 substrate | 0.338 |
| CYP3A4 inhibitor | 0.254 | CYP3A4 substrate | 0.811 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.849 | CL | 7.839 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.215 | Hepatotoxicity | 0.062 |
| Mutagenicity | 0.087 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.188 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.346 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.184 | IGC50 | 4.66 |
| LC50FM | 5.315 | LC50DM | 4.907 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.421 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.562 | NR-Aromatase | 0.074 |
| NR-ER | 0.908 | NR-ER-LBD | 0.665 |
| NR-PPAR-gamma | 0.405 | SR-ARE | 0.525 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.118 |
| SR-MMP | 0.237 | SR-p53 | 0.621 |
Similar covalent drugs
No similar covalent drugs found for this compound.