Compound information
- Natural Products
- ZC1067182
- Molecular Formula
- C12H18N2O2
- Molecular Weight
- 222.136827816 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-(4-aminophenyl)-N-methyl-carbamate
- InChI
- InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14(4)10-7-5-9(13)6-8-10/h5-8H,13H2,1-4H3
- InChI Key
- CPTVSMDBNANEBP-UHFFFAOYSA-N
- SMILES
- CN(C(=O)OC(C)(C)C)c1ccc(N)cc1
- Source
- ZINC000034235878
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.56 Å2 | LogP | 1.87 |
| LogS | -2.414 | LogD | 2.417 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.532 | Pgp substrate | 0.008 |
| HIA | 0.965 | F20 % | 0.873 |
| F30 % | 0.884 | Caco-2 | -4.547 |
| MDCK | -4.747 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 70.488 |
| VD | 2.814 | Fu | 0.422 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.331 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.876 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.647 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.179 |
| CYP2D6 substrate | 0.695 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.567 | CL | 8.381 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.772 |
| Mutagenicity | 0.732 | Rat Oral Acute Toxicity | 0.507 |
| FDAMDD | 0.051 | Skin Sensitization | 0.372 |
| Carcinogenicity | 0.496 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.249 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.437 | IGC50 | 3.162 |
| LC50FM | 3.699 | LC50DM | 5.961 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.457 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.906 | NR-Aromatase | 0.332 |
| NR-ER | 0.825 | NR-ER-LBD | 0.655 |
| NR-PPAR-gamma | 0.373 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.262 |
| SR-MMP | 0.776 | SR-p53 | 0.566 |
Similar covalent drugs
No similar covalent drugs found for this compound.