Compound information
- Natural Products
- ZC1071321
- Molecular Formula
- C13H20N2O2
- Molecular Weight
- 236.15247788 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[4-(aminomethyl)phenyl]-N-methyl-carbamate
- InChI
- InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(4)11-7-5-10(9-14)6-8-11/h5-8H,9,14H2,1-4H3
- InChI Key
- IGHYTPRPKZWCGC-UHFFFAOYSA-N
- SMILES
- CN(C(=O)OC(C)(C)C)c1ccc(CN)cc1
- Source
- ZINC000019738632
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.56 Å2 | LogP | 1.877 |
| LogS | -0.649 | LogD | 2.189 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.963 | Pgp substrate | 0.017 |
| HIA | 0.961 | F20 % | 0.827 |
| F30 % | 0.966 | Caco-2 | -4.636 |
| MDCK | -4.856 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 21.562 |
| VD | 2.151 | Fu | 0.178 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.695 | CYP1A2 substrate | 0.535 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.782 |
| CYP2C19 inhibitor | 0.47 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.068 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.257 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.685 | CL | 6.263 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.162 | Hepatotoxicity | 0.399 |
| Mutagenicity | 0.573 | Rat Oral Acute Toxicity | 0.718 |
| FDAMDD | 0.047 | Skin Sensitization | 0.393 |
| Carcinogenicity | 0.76 | Eye Corrosion | 0.906 |
| Eye Irritation | 0.466 | Respiratory Toxicity | 0.21 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.136 | IGC50 | 3.529 |
| LC50FM | 3.71 | LC50DM | 4.417 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.2 | NR-Aromatase | 0.05 |
| NR-ER | 0.481 | NR-ER-LBD | 0.548 |
| NR-PPAR-gamma | 0.194 | SR-ARE | 0.606 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.088 |
| SR-MMP | 0.024 | SR-p53 | 0.115 |
Similar covalent drugs
No similar covalent drugs found for this compound.