Compound information
- Natural Products
- ZC50225
- Molecular Formula
- C8H10N2O2
- Molecular Weight
- 166.07422756 g/mol
- Structure
-
- IUPAC Name
- (4-aminophenyl) N-methylcarbamate
- InChI
- InChI=1S/C8H10N2O2/c1-10-8(11)12-7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
- InChI Key
- JFANLKHJWWLSAT-UHFFFAOYSA-N
- SMILES
- CNC(=O)Oc1ccc(N)cc1
- Source
- ZINC000001716763
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.35 Å2 | LogP | 0.079 |
| LogS | -1.445 | LogD | 0.625 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.904 |
| HIA | 0.959 | F20 % | 0.985 |
| F30 % | 0.258 | Caco-2 | -4.622 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.188 | PPB | 67.299 |
| VD | 0.925 | Fu | 0.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.899 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.073 | CYP2C19 substrate | 0.663 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.078 |
| CYP2C9 substrate | 0.233 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.708 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.744 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.734 | CL | 8.484 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.52 |
| Mutagenicity | 0.952 | Rat Oral Acute Toxicity | 0.939 |
| FDAMDD | 0.182 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.535 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.31 | Respiratory Toxicity | 0.8 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.108 | IGC50 | 2.513 |
| LC50FM | 3.932 | LC50DM | 5.969 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.563 | NR-Aromatase | 0.053 |
| NR-ER | 0.776 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.277 | SR-ARE | 0.588 |
| SR-ATAD5 | 0.66 | SR-HSE | 0.096 |
| SR-MMP | 0.078 | SR-p53 | 0.074 |
Similar covalent drugs
No similar covalent drugs found for this compound.