Compound information
- Natural Products
- ZC2418623
- Molecular Formula
- C14H12ClNO2
- Molecular Weight
- 261.055656304 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(4-chlorophenyl)carbamate
- InChI
- InChI=1S/C14H12ClNO2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
- InChI Key
- MCVYHOYRKULIFW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)OCc1ccccc1
- Source
- ZINC000001232470
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.043 |
| LogS | -4.524 | LogD | 3.537 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.009 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.836 | Caco-2 | -4.447 |
| MDCK | -4.522 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.522 | PPB | 98.261 |
| VD | 0.343 | Fu | 1.706 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.829 |
| CYP2A6 substrate | 0.753 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.99 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.922 | CYP2C9 inhibitor | 0.787 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.957 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.849 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.441 | CL | 11.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.039 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.697 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.295 | Skin Sensitization | 0.773 |
| Carcinogenicity | 0.351 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.164 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.808 | IGC50 | 4.369 |
| LC50FM | 4.749 | LC50DM | 7.105 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.822 | NR-Aromatase | 0.083 |
| NR-ER | 0.83 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.575 | SR-ARE | 0.567 |
| SR-ATAD5 | 0.664 | SR-HSE | 0.327 |
| SR-MMP | 0.911 | SR-p53 | 0.672 |
Similar covalent drugs
No similar covalent drugs found for this compound.