Compound information
- Natural Products
- ZC2094795
- Molecular Formula
- C15H14FNO2
- Molecular Weight
- 259.100856908 g/mol
- Structure
-
- IUPAC Name
- (4-fluorophenyl) N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C15H14FNO2/c1-11-3-7-13(8-4-11)17(2)15(18)19-14-9-5-12(16)6-10-14/h3-10H,1-2H3
- InChI Key
- RMXQAPLOGKJGCO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2ccc(F)cc2)cc1
- Source
- ZINC000026571264
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 3.722 |
| LogS | -4.025 | LogD | 3.649 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.162 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.974 | Caco-2 | -4.592 |
| MDCK | -4.465 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.504 | PPB | 85.805 |
| VD | 1.62 | Fu | 1.583 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.803 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.77 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.916 | CYP2C9 inhibitor | 0.712 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.8 |
| CYP3A4 inhibitor | 0.185 | CYP3A4 substrate | 0.939 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.519 | CL | 7.672 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.653 | Hepatotoxicity | 0.548 |
| Mutagenicity | 0.903 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.298 | Skin Sensitization | 0.879 |
| Carcinogenicity | 0.993 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.196 | Respiratory Toxicity | 0.046 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.336 | IGC50 | 4.214 |
| LC50FM | 5.17 | LC50DM | 5.853 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.385 | NR-Aromatase | 0.141 |
| NR-ER | 0.819 | NR-ER-LBD | 0.469 |
| NR-PPAR-gamma | 0.508 | SR-ARE | 0.611 |
| SR-ATAD5 | 0.656 | SR-HSE | 0.166 |
| SR-MMP | 0.411 | SR-p53 | 0.603 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.