Compound information
- Natural Products
- ZC1079189
- Molecular Formula
- C11H14ClNO
- Molecular Weight
- 211.076391748 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- TWSQLASSNGUZTH-SECBINFHSA-N
- SMILES
- Cc1cc(C)cc(NC(=O)[C@@H](C)Cl)c1
- Source
- ZINC000019488723
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 | 3.375 |
| LogS | -3.439 | LogD | 3.129 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.94 | Pgp substrate | 0.003 |
| HIA | 0.973 | F20 % | 0.96 |
| F30 % | 0.91 | Caco-2 | -4.614 |
| MDCK | -4.607 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 94.879 |
| VD | 1.758 | Fu | 1.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.819 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.905 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.697 | CYP2C9 inhibitor | 0.338 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.477 | CYP2E1 substrate | 0.581 |
| CYP3A4 inhibitor | 0.705 | CYP3A4 substrate | 0.853 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.616 | CL | 10.841 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.961 |
| Mutagenicity | 0.447 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.167 | Skin Sensitization | 0.514 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.929 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.611 | IGC50 | 3.317 |
| LC50FM | 4.488 | LC50DM | 4.849 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.145 | NR-Aromatase | 0.073 |
| NR-ER | 0.258 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.051 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.05 |
| SR-MMP | 0.014 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.