Compound information
- Natural Products
- ZC2420620
- Molecular Formula
- C14H12ClNO2
- Molecular Weight
- 261.055656304 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(3-chlorophenyl)carbamate
- InChI
- InChI=1S/C14H12ClNO2/c15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,16,17)
- InChI Key
- ISFLMQNDERZGNG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Cl)c1)OCc1ccccc1
- Source
- ZINC000016480296
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 | 4.071 |
| LogS | -4.46 | LogD | 3.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.21 | Pgp substrate | 0.035 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.909 | Caco-2 | -4.448 |
| MDCK | -4.536 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.699 | PPB | 99.109 |
| VD | 0.437 | Fu | 1.655 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.846 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.991 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.881 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.99 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.138 | CYP3A4 substrate | 0.842 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.552 | CL | 9.931 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.258 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.387 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.128 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.062 | Respiratory Toxicity | 0.164 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.705 | IGC50 | 4.556 |
| LC50FM | 4.799 | LC50DM | 6.672 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.611 | NR-Aromatase | 0.076 |
| NR-ER | 0.811 | NR-ER-LBD | 0.439 |
| NR-PPAR-gamma | 0.543 | SR-ARE | 0.508 |
| SR-ATAD5 | 0.644 | SR-HSE | 0.29 |
| SR-MMP | 0.826 | SR-p53 | 0.388 |
Similar covalent drugs
No similar covalent drugs found for this compound.