Compound information
- Natural Products
- ZC1325566
- Molecular Formula
- C14H12FNO4S
- Molecular Weight
- 309.047107084 g/mol
- Structure
-
- IUPAC Name
- phenyl N-(4-fluorosulfonylphenyl)-N-methyl-carbamate
- InChI
- InChI=1S/C14H12FNO4S/c1-16(14(17)20-12-5-3-2-4-6-12)11-7-9-13(10-8-11)21(15,18)19/h2-10H,1H3
- InChI Key
- JGCJWINZVHURMZ-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccccc1)c1ccc(S(=O)(=O)F)cc1
- Source
- ZINC000104170338
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 2.849 |
| LogS | -3.945 | LogD | 2.396 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.677 | Pgp substrate | 0.047 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.773 |
| MDCK | -4.917 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.155 | PPB | 71.092 |
| VD | 0.552 | Fu | 1.142 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.541 | CYP1A2 substrate | 0.548 |
| CYP2A6 substrate | 0.492 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.197 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.127 |
| CYP2D6 substrate | 0.633 | CYP2E1 substrate | 0.667 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.777 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.512 | CL | 0.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.134 | Hepatotoxicity | 0.4 |
| Mutagenicity | 0.169 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.341 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.772 | Eye Corrosion | 0.669 |
| Eye Irritation | 0.632 | Respiratory Toxicity | 0.901 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.565 | IGC50 | 3.876 |
| LC50FM | 4.388 | LC50DM | 5.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.14 | NR-Aromatase | 0.057 |
| NR-ER | 0.502 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.609 | SR-ARE | 0.564 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.048 |
| SR-MMP | 0.386 | SR-p53 | 0.074 |
Similar covalent drugs
No similar covalent drugs found for this compound.