Compound information
- Natural Products
- ZC1332261
- Molecular Formula
- C14H13NO3
- Molecular Weight
- 243.089543276 g/mol
- Structure
-
- IUPAC Name
- phenyl N-(4-hydroxyphenyl)-N-methyl-carbamate
- InChI
- InChI=1S/C14H13NO3/c1-15(11-7-9-12(16)10-8-11)14(17)18-13-5-3-2-4-6-13/h2-10,16H,1H3
- InChI Key
- YJSSOXDICOVVHW-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccccc1)c1ccc(O)cc1
- Source
- ZINC000020212739
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.77 Å2 | LogP | 2.505 |
| LogS | -2.739 | LogD | 2.745 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.019 |
| HIA | 0.962 | F20 % | 0.903 |
| F30 % | 0.594 | Caco-2 | -4.602 |
| MDCK | -4.757 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 50.41 |
| VD | 0.708 | Fu | 0.98 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.882 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.879 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.485 |
| CYP2C9 substrate | 0.172 | CYP2D6 inhibitor | 0.366 |
| CYP2D6 substrate | 0.552 | CYP2E1 substrate | 0.819 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.81 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.973 | CL | 9.984 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.164 | Hepatotoxicity | 0.265 |
| Mutagenicity | 0.798 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.163 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.967 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.508 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.93 | IGC50 | 4.383 |
| LC50FM | 4.572 | LC50DM | 4.817 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.546 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.791 | NR-Aromatase | 0.073 |
| NR-ER | 0.95 | NR-ER-LBD | 0.854 |
| NR-PPAR-gamma | 0.633 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.447 |
| SR-MMP | 0.959 | SR-p53 | 0.808 |
Similar covalent drugs
No similar covalent drugs found for this compound.