Compound information
- Natural Products
- ZC2260408
- Molecular Formula
- C19H21ClN2O3
- Molecular Weight
- 360.124070212 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-2-[(4-chlorophenyl)methyl-methyl-amino]-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C19H21ClN2O3/c1-14(21-19(24)25-13-16-6-4-3-5-7-16)18(23)22(2)12-15-8-10-17(20)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)/t14-/m0/s1
- InChI Key
- BIVDMKXBQCZONC-AWEZNQCLSA-N
- SMILES
- C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1
- Source
- ZINC000003324304
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 3.397 |
| LogS | -4.391 | LogD | 3.481 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.016 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.695 | Caco-2 | -4.848 |
| MDCK | -4.629 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.058 | PPB | 99.186 |
| VD | 1.095 | Fu | 1.634 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.856 |
| CYP2A6 substrate | 0.664 | CYP2B6 substrate | 0.751 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.955 |
| CYP2C8 substrate | 0.938 | CYP2C9 inhibitor | 0.242 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.585 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.355 |
| CYP3A4 inhibitor | 0.666 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.309 | CL | 7.464 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.518 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.386 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.791 | IGC50 | 4.171 |
| LC50FM | 4.067 | LC50DM | 5.593 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.023 | NR-Aromatase | 0.039 |
| NR-ER | 0.279 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.282 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.107 |
| SR-MMP | 0.007 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.