Compound information
- Natural Products
- ZC3075590
- Molecular Formula
- C22H19NO4
- Molecular Weight
- 361.131408088 g/mol
- Structure
-
- IUPAC Name
- (4-acetyl-2-methoxy-phenyl) N,N-diphenylcarbamate
- InChI
- InChI=1S/C22H19NO4/c1-16(24)17-13-14-20(21(15-17)26-2)27-22(25)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3
- InChI Key
- XIEQUKHPZOMAMN-UHFFFAOYSA-N
- SMILES
- COc1cc(C(C)=O)ccc1OC(=O)N(c1ccccc1)c1ccccc1
- Source
- ZINC000001130281
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 3.722 |
| LogS | -4.406 | LogD | 3.658 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.307 | Pgp substrate | 0.048 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.867 | Caco-2 | -4.66 |
| MDCK | -4.726 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.757 | PPB | 90.416 |
| VD | 0.784 | Fu | 2.107 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.456 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.907 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 0.201 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.623 | CYP2E1 substrate | 0.695 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.865 | CL | 3.566 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.596 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.092 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.111 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.425 | Respiratory Toxicity | 0.365 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.226 | IGC50 | 4.743 |
| LC50FM | 5.842 | LC50DM | 4.785 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.424 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.383 | NR-Aromatase | 0.085 |
| NR-ER | 0.777 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.453 | SR-ARE | 0.628 |
| SR-ATAD5 | 0.553 | SR-HSE | 0.387 |
| SR-MMP | 0.773 | SR-p53 | 0.643 |
Similar covalent drugs
No similar covalent drugs found for this compound.