Compound information
- Natural Products
- ZC725798
- Molecular Formula
- C9H10ClNO
- Molecular Weight
- 183.04509162 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- BWWXKHHVIAJJFM-ZETCQYMHSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccccc1
- Source
- ZINC000001657274
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 | 2.166 |
| LogS | -2.616 | LogD | 2.35 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.277 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.964 | Caco-2 | -4.648 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 63.384 |
| VD | 0.91 | Fu | 0.537 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.803 | CYP1A2 substrate | 0.651 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.349 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.613 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.6 | CYP2E1 substrate | 0.734 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.794 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.638 | CL | 11.468 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.237 | Rat Oral Acute Toxicity | 0.082 |
| FDAMDD | 0.047 | Skin Sensitization | 0.034 |
| Carcinogenicity | 0.571 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.561 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.849 | IGC50 | 3.113 |
| LC50FM | 3.939 | LC50DM | 4.494 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.122 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.279 | NR-Aromatase | 0.055 |
| NR-ER | 0.402 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.33 | SR-ARE | 0.037 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.097 |
| SR-MMP | 0.032 | SR-p53 | 0.16 |
Similar covalent drugs
No similar covalent drugs found for this compound.