Compound information
- Natural Products
- ZC396289
- Molecular Formula
- C12H18N2O2
- Molecular Weight
- 222.136827816 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-methyl-2-(methylamino)ethyl]carbamate
- InChI
- InChI=1S/C12H18N2O2/c1-10(8-13-2)14-12(15)16-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,14,15)/t10-/m0/s1
- InChI Key
- UXEWTESAMOZBGJ-JTQLQIEISA-N
- SMILES
- CNC[C@H](C)NC(=O)OCc1ccccc1
- Source
- ZINC000071624095
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 1.45 |
| LogS | -1.15 | LogD | 1.65 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.132 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.854 | Caco-2 | -4.962 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.587 | PPB | 28.323 |
| VD | 2.052 | Fu | 0.077 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.774 |
| CYP2C19 inhibitor | 0.214 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.477 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.354 |
| CYP3A4 inhibitor | 0.218 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.635 | CL | 6.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.219 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.381 |
| FDAMDD | 0.521 | Skin Sensitization | 0.92 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.738 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.098 | IGC50 | 2.735 |
| LC50FM | 3.246 | LC50DM | 4.252 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.01 | NR-Aromatase | 0.025 |
| NR-ER | 0.26 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.172 | SR-ARE | 0.116 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.095 |
| SR-MMP | 0.006 | SR-p53 | 0.009 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.