Compound information
- Natural Products
- ZC1079150
- Molecular Formula
- C11H14ClNO
- Molecular Weight
- 211.076391748 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-(3,5-dimethylphenyl)propanamide
- InChI
- InChI=1S/C11H14ClNO/c1-7-4-8(2)6-10(5-7)13-11(14)9(3)12/h4-6,9H,1-3H3,(H,13,14)/t9-/m0/s1
- InChI Key
- TWSQLASSNGUZTH-VIFPVBQESA-N
- SMILES
- Cc1cc(C)cc(NC(=O)[C@H](C)Cl)c1
- Source
- ZINC000019488724
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 3.358 |
| LogS | -3.617 | LogD | 3.199 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.002 |
| HIA | 0.972 | F20 % | 0.978 |
| F30 % | 0.878 | Caco-2 | -4.749 |
| MDCK | -4.918 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 96.25 |
| VD | 1.78 | Fu | 1.084 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.652 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.691 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.847 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.6 | CYP2E1 substrate | 0.602 |
| CYP3A4 inhibitor | 0.69 | CYP3A4 substrate | 0.659 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 11.501 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.621 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.167 | Skin Sensitization | 0.255 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.372 | IGC50 | 3.414 |
| LC50FM | 4.472 | LC50DM | 5.201 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.364 | NR-Aromatase | 0.071 |
| NR-ER | 0.273 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.338 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.448 | SR-HSE | 0.08 |
| SR-MMP | 0.03 | SR-p53 | 0.072 |
Similar covalent drugs
No similar covalent drugs found for this compound.