Compound information
- Natural Products
- ZC1727312
- Molecular Formula
- C15H15NO3
- Molecular Weight
- 257.10519334 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(3-methoxyphenyl)carbamate
- InChI
- InChI=1S/C15H15NO3/c1-18-14-9-5-8-13(10-14)16-15(17)19-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,16,17)
- InChI Key
- QLUWJXPQEAAOAF-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)OCc2ccccc2)c1
- Source
- ZINC000004868971
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.405 |
| LogS | -3.775 | LogD | 3.574 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.007 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.664 | Caco-2 | -4.453 |
| MDCK | -4.515 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.697 | PPB | 93.55 |
| VD | 0.534 | Fu | 1.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.828 |
| CYP2A6 substrate | 0.675 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.996 | CYP2C19 substrate | 0.944 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.91 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.968 |
| CYP3A4 inhibitor | 0.586 | CYP3A4 substrate | 0.684 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 12.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.883 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.375 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.258 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.073 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.344 | IGC50 | 4.086 |
| LC50FM | 4.582 | LC50DM | 6.095 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.688 | NR-Aromatase | 0.075 |
| NR-ER | 0.843 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.376 | SR-ARE | 0.523 |
| SR-ATAD5 | 0.686 | SR-HSE | 0.153 |
| SR-MMP | 0.472 | SR-p53 | 0.262 |
Similar covalent drugs
No similar covalent drugs found for this compound.