Compound information
- Natural Products
- ZC2175909
- Molecular Formula
- C19H22N2O3
- Molecular Weight
- 326.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-2-(3,4-dimethylanilino)-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C19H22N2O3/c1-13-9-10-17(11-14(13)2)21-18(22)15(3)20-19(23)24-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,23)(H,21,22)/t15-/m0/s1
- InChI Key
- LXAIEZHRLGCNBL-HNNXBMFYSA-N
- SMILES
- Cc1ccc(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1C
- Source
- ZINC000000051236
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 3.696 |
| LogS | -4.694 | LogD | 3.726 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.023 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.934 | Caco-2 | -5.148 |
| MDCK | -4.626 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.395 | PPB | 100.035 |
| VD | 0.493 | Fu | 1.809 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.835 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.764 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.977 |
| CYP2C8 substrate | 0.933 | CYP2C9 inhibitor | 0.594 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.792 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.393 |
| CYP3A4 inhibitor | 0.222 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.465 | CL | 7.708 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.916 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.399 | Skin Sensitization | 0.417 |
| Carcinogenicity | 0.124 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.085 | IGC50 | 4.019 |
| LC50FM | 4.117 | LC50DM | 6.788 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.636 | NR-Aromatase | 0.062 |
| NR-ER | 0.61 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.361 | SR-ARE | 0.451 |
| SR-ATAD5 | 0.648 | SR-HSE | 0.113 |
| SR-MMP | 0.114 | SR-p53 | 0.148 |
Similar covalent drugs
No similar covalent drugs found for this compound.