Compound information
- Natural Products
- ZC2837113
- Molecular Formula
- C22H19NO3
- Molecular Weight
- 345.136493468 g/mol
- Structure
-
- IUPAC Name
- (4-benzoylphenyl) N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C22H19NO3/c1-16-8-12-19(13-9-16)23(2)22(25)26-20-14-10-18(11-15-20)21(24)17-6-4-3-5-7-17/h3-15H,1-2H3
- InChI Key
- ZOTZFXICMCCEEQ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1
- Source
- ZINC000000619152
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 4.484 |
| LogS | -5.608 | LogD | 3.785 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.964 | Pgp substrate | 0.134 |
| HIA | 0.961 | F20 % | 0.985 |
| F30 % | 0.305 | Caco-2 | -4.666 |
| MDCK | -4.481 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 97.759 |
| VD | 0.669 | Fu | 2.261 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.496 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.5 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.775 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.86 |
| CYP2C9 substrate | 0.845 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.353 |
| CYP3A4 inhibitor | 0.128 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.858 | CL | 1.242 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.541 | Hepatotoxicity | 0.561 |
| Mutagenicity | 0.643 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.206 | Skin Sensitization | 0.577 |
| Carcinogenicity | 0.929 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.099 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.49 | IGC50 | 5.309 |
| LC50FM | 5.981 | LC50DM | 5.301 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.661 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.6 | NR-Aromatase | 0.448 |
| NR-ER | 0.958 | NR-ER-LBD | 0.744 |
| NR-PPAR-gamma | 0.752 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.786 | SR-HSE | 0.277 |
| SR-MMP | 0.831 | SR-p53 | 0.682 |
Similar covalent drugs
No similar covalent drugs found for this compound.