Compound information
- Natural Products
- ZC318535
- Molecular Formula
- C13H16ClN3O2
- Molecular Weight
- 281.093104432 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-2-cyano-acetamide
- InChI
- InChI=1S/C13H16ClN3O2/c1-17(6-7-18)9-10-8-11(2-3-12(10)14)16-13(19)4-5-15/h2-3,8,18H,4,6-7,9H2,1H3,(H,16,19)
- InChI Key
- FSIUOFLGNWJLIV-UHFFFAOYSA-N
- SMILES
- CN(CCO)Cc1cc(NC(=O)CC#N)ccc1Cl
- Source
- ZINC000408522232
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.36 Å2 | LogP | 1.041 |
| LogS | -1.8 | LogD | 1.47 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.408 | Pgp substrate | 0.997 |
| HIA | 0.218 | F20 % | 0.897 |
| F30 % | 0.562 | Caco-2 | -5.951 |
| MDCK | -5.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.926 | PPB | 53.494 |
| VD | 1.882 | Fu | 0.497 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.76 | CYP1A2 substrate | 0.836 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.777 |
| CYP2C19 inhibitor | 0.252 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 0.882 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.673 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.597 | CL | 10.727 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.093 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.555 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.03 |
| Eye Irritation | 0.503 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.223 | IGC50 | 1.422 |
| LC50FM | 2.976 | LC50DM | 3.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.748 | NR-Aromatase | 0.022 |
| NR-ER | 0.294 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.08 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.127 |
| SR-MMP | 0.01 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.