Compound information
- Natural Products
- ZC725878
- Molecular Formula
- C9H10ClNO
- Molecular Weight
- 183.04509162 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-phenyl-propanamide
- InChI
- InChI=1S/C9H10ClNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)/t7-/m1/s1
- InChI Key
- BWWXKHHVIAJJFM-SSDOTTSWSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1ccccc1
- Source
- ZINC000003319064
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.177 |
| LogS | -2.481 | LogD | 2.092 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.149 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.969 | Caco-2 | -4.562 |
| MDCK | -4.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.922 | PPB | 64.526 |
| VD | 0.903 | Fu | 0.696 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.596 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.186 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.234 |
| CYP2D6 substrate | 0.17 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.903 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.712 | CL | 10.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.771 |
| Mutagenicity | 0.299 | Rat Oral Acute Toxicity | 0.114 |
| FDAMDD | 0.064 | Skin Sensitization | 0.151 |
| Carcinogenicity | 0.22 | Eye Corrosion | 0.908 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.222 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.474 | IGC50 | 3.074 |
| LC50FM | 3.884 | LC50DM | 4.216 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.073 | NR-Aromatase | 0.056 |
| NR-ER | 0.306 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.248 | SR-ARE | 0.046 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.064 |
| SR-MMP | 0.014 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.