Compound information
- Natural Products
- ZC2895939
- Molecular Formula
- C22H20N2O4
- Molecular Weight
- 376.14230712 g/mol
- Structure
-
- IUPAC Name
- [3-[methyl(phenyl)carbamoyl]oxyphenyl] N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C22H20N2O4/c1-23(17-10-5-3-6-11-17)21(25)27-19-14-9-15-20(16-19)28-22(26)24(2)18-12-7-4-8-13-18/h3-16H,1-2H3
- InChI Key
- XXIUULLYXYCSDZ-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1cccc(OC(=O)N(C)c2ccccc2)c1)c1ccccc1
- Source
- ZINC000000938391
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | 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 | 4.002 |
| LogS | -4.941 | LogD | 3.515 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.167 | Pgp substrate | 0.071 |
| HIA | 0.954 | F20 % | 0.674 |
| F30 % | 0.209 | Caco-2 | -4.631 |
| MDCK | -4.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.015 | PPB | 95.731 |
| VD | 0.987 | Fu | 1.91 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.869 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.327 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.888 |
| CYP2C9 substrate | 0.447 | CYP2D6 inhibitor | 0.239 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.679 |
| CYP3A4 inhibitor | 0.105 | CYP3A4 substrate | 0.869 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.875 | CL | 4.516 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.814 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.213 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.559 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.24 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.83 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.226 | IGC50 | 5.335 |
| LC50FM | 6.024 | LC50DM | 4.902 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.511 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.516 | NR-Aromatase | 0.112 |
| NR-ER | 0.927 | NR-ER-LBD | 0.568 |
| NR-PPAR-gamma | 0.663 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.722 | SR-HSE | 0.48 |
| SR-MMP | 0.814 | SR-p53 | 0.696 |
Similar covalent drugs
No similar covalent drugs found for this compound.