Compound information
- Natural Products
- ZC2083578
- Molecular Formula
- C18H21NO3
- Molecular Weight
- 299.152143532 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[2-(4-ethylphenoxy)ethyl]carbamate
- InChI
- InChI=1S/C18H21NO3/c1-2-15-8-10-17(11-9-15)21-13-12-19-18(20)22-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,19,20)
- InChI Key
- HALIHVOKPFGOIC-UHFFFAOYSA-N
- SMILES
- CCc1ccc(OCCNC(=O)OCc2ccccc2)cc1
- Source
- ZINC000002171984
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 4.145 |
| LogS | -4.389 | LogD | 3.951 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.637 | Pgp substrate | 0.793 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.001 | Caco-2 | -4.567 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 98.839 |
| VD | 1.192 | Fu | 1.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.985 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 0.811 | CYP2D6 inhibitor | 0.449 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.305 |
| CYP3A4 inhibitor | 0.432 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.534 | CL | 9.844 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.229 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.442 | Skin Sensitization | 0.909 |
| Carcinogenicity | 0.527 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.036 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.444 | IGC50 | 4.697 |
| LC50FM | 4.381 | LC50DM | 6.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.153 |
| NR-AhR | 0.077 | NR-Aromatase | 0.032 |
| NR-ER | 0.725 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.195 | SR-ARE | 0.491 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.27 |
| SR-MMP | 0.218 | SR-p53 | 0.028 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.