Compound information
- Natural Products
- ZC2159545
- Molecular Formula
- C16H15NO3
- Molecular Weight
- 269.10519334 g/mol
- Structure
-
- IUPAC Name
- (4-acetylphenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C16H15NO3/c1-12(18)13-8-10-15(11-9-13)20-16(19)17(2)14-6-4-3-5-7-14/h3-11H,1-2H3
- InChI Key
- IKJBTSOZFZEFFG-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1
- Source
- ZINC000004294180
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 2.551 |
| LogS | -3.225 | LogD | 2.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.021 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.771 | Caco-2 | -4.358 |
| MDCK | -4.42 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 75.509 |
| VD | 1.062 | Fu | 1.352 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.761 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.677 |
| CYP2C9 substrate | 0.147 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.579 | CYP2E1 substrate | 0.615 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.904 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.893 | CL | 2.972 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.213 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.172 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.775 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.741 | Respiratory Toxicity | 0.058 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.899 | IGC50 | 4.2 |
| LC50FM | 4.921 | LC50DM | 5.016 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.358 | NR-Aromatase | 0.045 |
| NR-ER | 0.844 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.502 | SR-ARE | 0.404 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.182 |
| SR-MMP | 0.323 | SR-p53 | 0.544 |
Similar covalent drugs
No similar covalent drugs found for this compound.