Compound information
- Natural Products
- ZC1326834
- Molecular Formula
- C14H12FNO2
- Molecular Weight
- 245.085206844 g/mol
- Structure
-
- IUPAC Name
- (4-fluorophenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C14H12FNO2/c1-16(12-5-3-2-4-6-12)14(17)18-13-9-7-11(15)8-10-13/h2-10H,1H3
- InChI Key
- AVXCRZCQILZACV-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc(F)cc1)c1ccccc1
- Source
- ZINC000004294182
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 3.239 |
| LogS | -3.474 | LogD | 3.23 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.316 | Pgp substrate | 0.019 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.565 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.348 | PPB | 73.541 |
| VD | 1.199 | Fu | 1.423 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.793 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.853 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.556 |
| CYP2C9 substrate | 0.903 | CYP2D6 inhibitor | 0.162 |
| CYP2D6 substrate | 0.837 | CYP2E1 substrate | 0.877 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.939 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 8.133 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.539 | Hepatotoxicity | 0.862 |
| Mutagenicity | 0.792 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.402 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.426 | Respiratory Toxicity | 0.466 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.328 | IGC50 | 4.02 |
| LC50FM | 4.792 | LC50DM | 5.552 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.262 | NR-Aromatase | 0.096 |
| NR-ER | 0.809 | NR-ER-LBD | 0.49 |
| NR-PPAR-gamma | 0.475 | SR-ARE | 0.459 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.201 |
| SR-MMP | 0.473 | SR-p53 | 0.392 |
Similar covalent drugs
No similar covalent drugs found for this compound.