Compound information
- Natural Products
- ZC2342907
- Molecular Formula
- C14H11ClFNO2
- Molecular Weight
- 279.046234492 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(3-chloro-4-fluoro-phenyl)carbamate
- InChI
- InChI=1S/C14H11ClFNO2/c15-12-8-11(6-7-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
- InChI Key
- SCZSEYHOHRZBJE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)c(Cl)c1)OCc1ccccc1
- Source
- ZINC000000613927
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.263 |
| LogS | -4.68 | LogD | 3.669 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.56 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.93 | Caco-2 | -4.572 |
| MDCK | -4.576 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.66 | PPB | 99.538 |
| VD | 0.488 | Fu | 1.843 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.857 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.987 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.922 | CYP2C9 inhibitor | 0.868 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.977 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.13 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.326 | CL | 10.115 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.809 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.578 | Skin Sensitization | 0.579 |
| Carcinogenicity | 0.22 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.25 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.382 | IGC50 | 4.302 |
| LC50FM | 5.138 | LC50DM | 7.325 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.271 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.884 | NR-Aromatase | 0.122 |
| NR-ER | 0.812 | NR-ER-LBD | 0.468 |
| NR-PPAR-gamma | 0.599 | SR-ARE | 0.703 |
| SR-ATAD5 | 0.709 | SR-HSE | 0.339 |
| SR-MMP | 0.926 | SR-p53 | 0.678 |
Similar covalent drugs
No similar covalent drugs found for this compound.