Compound information
- Natural Products
- ZC2158846
- Molecular Formula
- C17H17NO3
- Molecular Weight
- 283.120843404 g/mol
- Structure
-
- IUPAC Name
- (4-propanoylphenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C17H17NO3/c1-3-16(19)13-9-11-15(12-10-13)21-17(20)18(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
- InChI Key
- IZFVTUHJHLCNDI-UHFFFAOYSA-N
- SMILES
- CCC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1
- Source
- ZINC000000608665
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| 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 | 3.18 |
| LogS | -3.912 | LogD | 3.157 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.175 | Pgp substrate | 0.029 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.915 | Caco-2 | -4.556 |
| MDCK | -4.508 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.83 | PPB | 88.203 |
| VD | 0.8 | Fu | 1.386 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.751 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.681 |
| CYP2C9 substrate | 0.295 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.262 | CYP2E1 substrate | 0.371 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.907 | CL | 5.248 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.593 |
| Mutagenicity | 0.063 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.168 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.819 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.059 | Respiratory Toxicity | 0.096 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.0 | IGC50 | 4.443 |
| LC50FM | 5.291 | LC50DM | 4.812 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.539 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.565 | NR-Aromatase | 0.064 |
| NR-ER | 0.898 | NR-ER-LBD | 0.615 |
| NR-PPAR-gamma | 0.701 | SR-ARE | 0.757 |
| SR-ATAD5 | 0.715 | SR-HSE | 0.261 |
| SR-MMP | 0.705 | SR-p53 | 0.669 |
Similar covalent drugs
No similar covalent drugs found for this compound.