Compound information
- Natural Products
- ZC3104045
- Molecular Formula
- C24H24N2O4
- Molecular Weight
- 404.173607248 g/mol
- Structure
-
- IUPAC Name
- [4-[methyl(p-tolyl)carbamoyl]oxyphenyl] N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C24H24N2O4/c1-17-5-9-19(10-6-17)25(3)23(27)29-21-13-15-22(16-14-21)30-24(28)26(4)20-11-7-18(2)8-12-20/h5-16H,1-4H3
- InChI Key
- AAUKAPVRFYHWNT-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2ccc(OC(=O)N(C)c3ccc(C)cc3)cc2)cc1
- Source
- ZINC000001108626
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.08 Å2 | LogP | 4.843 |
| LogS | -5.966 | LogD | 3.72 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.88 |
| HIA | 0.959 | F20 % | 0.944 |
| F30 % | 0.657 | Caco-2 | -4.71 |
| MDCK | -4.484 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 99.914 |
| VD | 2.065 | Fu | 2.224 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.494 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.687 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.901 | CYP2C9 inhibitor | 0.803 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.364 |
| CYP3A4 inhibitor | 0.409 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.631 | CL | 4.739 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.593 | Hepatotoxicity | 0.776 |
| Mutagenicity | 0.692 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.701 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.038 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.108 | IGC50 | 5.181 |
| LC50FM | 6.29 | LC50DM | 5.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.576 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.538 | NR-Aromatase | 0.665 |
| NR-ER | 0.939 | NR-ER-LBD | 0.675 |
| NR-PPAR-gamma | 0.796 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.795 | SR-HSE | 0.371 |
| SR-MMP | 0.812 | SR-p53 | 0.828 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.