Compound information
- Natural Products
- ZC1136859
- Molecular Formula
- C13H15ClN2O
- Molecular Weight
- 250.08729078 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
- InChI
- InChI=1S/C13H15ClN2O/c1-8-9(2)16-12-4-3-10(5-11(8)12)7-15-13(17)6-14/h3-5,16H,6-7H2,1-2H3,(H,15,17)
- InChI Key
- JRPYPXCMFHYFEA-UHFFFAOYSA-N
- SMILES
- Cc1[nH]c2ccc(CNC(=O)CCl)cc2c1C
- Source
- ZINC000004992589
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 44.89 Å2 | LogP | 1.959 |
| LogS | -3.355 | LogD | 2.254 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.071 |
| HIA | 0.968 | F20 % | 0.321 |
| F30 % | 0.865 | Caco-2 | -4.873 |
| MDCK | -4.767 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 97.07 |
| VD | 0.991 | Fu | 0.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.808 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.864 | CYP2C9 inhibitor | 0.245 |
| CYP2C9 substrate | 0.888 | CYP2D6 inhibitor | 0.739 |
| CYP2D6 substrate | 0.642 | CYP2E1 substrate | 0.77 |
| CYP3A4 inhibitor | 0.783 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.567 | CL | 8.675 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.878 |
| Mutagenicity | 0.868 | Rat Oral Acute Toxicity | 0.134 |
| FDAMDD | 0.416 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.203 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.809 | IGC50 | 3.919 |
| LC50FM | 4.08 | LC50DM | 5.539 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.794 |
| NR-AhR | 0.924 | NR-Aromatase | 0.08 |
| NR-ER | 0.283 | NR-ER-LBD | 0.502 |
| NR-PPAR-gamma | 0.834 | SR-ARE | 0.956 |
| SR-ATAD5 | 0.871 | SR-HSE | 0.903 |
| SR-MMP | 0.023 | SR-p53 | 0.827 |
Similar covalent drugs
No similar covalent drugs found for this compound.