Compound information
- Natural Products
- ZC3158366
- Molecular Formula
- C24H24N2O4
- Molecular Weight
- 404.173607248 g/mol
- Structure
-
- IUPAC Name
- [3-[methyl(p-tolyl)carbamoyl]oxyphenyl] N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C24H24N2O4/c1-17-8-12-19(13-9-17)25(3)23(27)29-21-6-5-7-22(16-21)30-24(28)26(4)20-14-10-18(2)11-15-20/h5-16H,1-4H3
- InChI Key
- HQGMJCMXWJONON-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2cccc(OC(=O)N(C)c3ccc(C)cc3)c2)cc1
- Source
- ZINC000026571275
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 | 4.875 |
| LogS | -5.933 | LogD | 3.76 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.847 |
| HIA | 0.962 | F20 % | 0.93 |
| F30 % | 0.474 | Caco-2 | -4.656 |
| MDCK | -4.457 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 99.16 |
| VD | 1.701 | Fu | 2.277 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.383 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.443 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.895 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.888 | CYP2C9 inhibitor | 0.777 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.139 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.618 |
| CYP3A4 inhibitor | 0.572 | CYP3A4 substrate | 0.903 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.732 | CL | 4.591 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.58 | Hepatotoxicity | 0.745 |
| Mutagenicity | 0.584 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.74 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.55 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.106 | IGC50 | 5.017 |
| LC50FM | 6.279 | LC50DM | 5.636 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.568 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.523 | NR-Aromatase | 0.425 |
| NR-ER | 0.93 | NR-ER-LBD | 0.623 |
| NR-PPAR-gamma | 0.776 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.325 |
| SR-MMP | 0.825 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.