Compound information
- Natural Products
- ZC1067293
- Molecular Formula
- C13H12N2O3
- Molecular Weight
- 244.084792244 g/mol
- Structure
-
- IUPAC Name
- (4-aminophenyl) N-(4-hydroxyphenyl)carbamate
- InChI
- InChI=1S/C13H12N2O3/c14-9-1-7-12(8-2-9)18-13(17)15-10-3-5-11(16)6-4-10/h1-8,16H,14H2,(H,15,17)
- InChI Key
- VEJIFBFPDYXOTF-UHFFFAOYSA-N
- SMILES
- Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1
- Source
- ZINC000001724003
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 84.58 Å2 | LogP | 1.587 |
| LogS | -2.972 | LogD | 1.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.203 |
| HIA | 0.967 | F20 % | 0.968 |
| F30 % | 0.17 | Caco-2 | -4.615 |
| MDCK | -5.189 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.03 | PPB | 38.303 |
| VD | 0.745 | Fu | 0.63 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.954 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.445 |
| CYP2C19 inhibitor | 0.628 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.351 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.686 |
| CYP2D6 substrate | 0.516 | CYP2E1 substrate | 0.704 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 0.7 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.894 | CL | 15.313 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.195 | Hepatotoxicity | 0.712 |
| Mutagenicity | 0.953 | Rat Oral Acute Toxicity | 0.392 |
| FDAMDD | 0.253 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.704 | Respiratory Toxicity | 0.886 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.059 | IGC50 | 4.103 |
| LC50FM | 4.788 | LC50DM | 5.434 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.589 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.956 | NR-Aromatase | 0.364 |
| NR-ER | 0.96 | NR-ER-LBD | 0.827 |
| NR-PPAR-gamma | 0.735 | SR-ARE | 0.947 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.698 |
| SR-MMP | 0.982 | SR-p53 | 0.854 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.