Compound information
- Natural Products
- ZC2037296
- Molecular Formula
- C15H15NO2
- Molecular Weight
- 241.11027872 g/mol
- Structure
-
- IUPAC Name
- p-tolyl N-(p-tolyl)carbamate
- InChI
- InChI=1S/C15H15NO2/c1-11-3-7-13(8-4-11)16-15(17)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,16,17)
- InChI Key
- ZXQIGOLEMVVNRL-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Oc2ccc(C)cc2)cc1
- Source
- ZINC000039171073
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.176 |
| LogS | -4.512 | LogD | 3.734 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.941 | Pgp substrate | 0.955 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.756 | Caco-2 | -4.461 |
| MDCK | -4.532 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.848 | PPB | 98.119 |
| VD | 0.938 | Fu | 1.776 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.92 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.927 | CYP2C9 inhibitor | 0.541 |
| CYP2C9 substrate | 0.961 | CYP2D6 inhibitor | 0.459 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.895 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.919 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 9.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.126 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.959 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.277 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.848 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.056 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.419 | IGC50 | 4.304 |
| LC50FM | 5.296 | LC50DM | 5.771 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.82 | NR-Aromatase | 0.145 |
| NR-ER | 0.862 | NR-ER-LBD | 0.421 |
| NR-PPAR-gamma | 0.69 | SR-ARE | 0.482 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.23 |
| SR-MMP | 0.945 | SR-p53 | 0.657 |
Similar covalent drugs
No similar covalent drugs found for this compound.