Compound information
- Natural Products
- ZC2088734
- Molecular Formula
- C16H17NO3
- Molecular Weight
- 271.120843404 g/mol
- Structure
-
- IUPAC Name
- (4-methoxyphenyl) N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C16H17NO3/c1-12-4-6-13(7-5-12)17(2)16(18)20-15-10-8-14(19-3)9-11-15/h4-11H,1-3H3
- InChI Key
- DKUZEBWZCWPDQE-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1
- Source
- ZINC000000079619
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 38.77 Å2 | LogP | 3.584 |
| LogS | -4.054 | LogD | 3.627 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.408 | Pgp substrate | 0.103 |
| HIA | 0.96 | F20 % | 0.986 |
| F30 % | 0.782 | Caco-2 | -4.538 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.265 | PPB | 92.807 |
| VD | 1.15 | Fu | 1.482 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.959 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.792 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.829 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.099 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.798 |
| CYP3A4 inhibitor | 0.276 | CYP3A4 substrate | 0.826 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 9.293 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.323 | Hepatotoxicity | 0.338 |
| Mutagenicity | 0.888 | Rat Oral Acute Toxicity | 0.062 |
| FDAMDD | 0.29 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.077 | Respiratory Toxicity | 0.036 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.918 | IGC50 | 4.611 |
| LC50FM | 5.463 | LC50DM | 5.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.366 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.464 | NR-Aromatase | 0.208 |
| NR-ER | 0.879 | NR-ER-LBD | 0.494 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.674 |
| SR-ATAD5 | 0.73 | SR-HSE | 0.139 |
| SR-MMP | 0.401 | SR-p53 | 0.651 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.