Compound information
- Natural Products
- ZC164066
- Molecular Formula
- C8H10N2O2
- Molecular Weight
- 166.07422756 g/mol
- Structure
-
- IUPAC Name
- methyl N-(4-aminophenyl)carbamate
- InChI
- InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
- InChI Key
- UFDGMXHPQNDESO-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(N)cc1
- Source
- ZINC000002243618
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 | 0.595 |
| LogS | -1.689 | LogD | 0.931 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.61 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.406 | Caco-2 | -4.522 |
| MDCK | -4.854 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.956 | PPB | 66.791 |
| VD | 0.834 | Fu | 0.241 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.482 |
| CYP2C19 inhibitor | 0.194 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.1 |
| CYP2C9 substrate | 0.167 | CYP2D6 inhibitor | 0.286 |
| CYP2D6 substrate | 0.562 | CYP2E1 substrate | 0.892 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.773 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.558 | CL | 9.077 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.902 |
| Mutagenicity | 0.948 | Rat Oral Acute Toxicity | 0.474 |
| FDAMDD | 0.107 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.243 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.698 | Respiratory Toxicity | 0.617 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.455 | IGC50 | 2.628 |
| LC50FM | 3.585 | LC50DM | 6.291 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.96 | NR-Aromatase | 0.074 |
| NR-ER | 0.863 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.462 | SR-ARE | 0.835 |
| SR-ATAD5 | 0.77 | SR-HSE | 0.342 |
| SR-MMP | 0.749 | SR-p53 | 0.568 |
Similar covalent drugs
No similar covalent drugs found for this compound.