Compound information
- Natural Products
- ZC739378
- Molecular Formula
- C11H14ClNO3
- Molecular Weight
- 243.066220988 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-(3,5-dimethoxyphenyl)propanamide
- InChI
- InChI=1S/C11H14ClNO3/c1-7(12)11(14)13-8-4-9(15-2)6-10(5-8)16-3/h4-7H,1-3H3,(H,13,14)/t7-/m1/s1
- InChI Key
- YKVARERADBTJAG-SSDOTTSWSA-N
- SMILES
- COc1cc(NC(=O)[C@@H](C)Cl)cc(OC)c1
- Source
- ZINC000003379404
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 2.606 |
| LogS | -2.942 | LogD | 2.524 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.106 | Pgp substrate | 0.001 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.962 | Caco-2 | -4.683 |
| MDCK | -4.692 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.682 | PPB | 81.905 |
| VD | 1.234 | Fu | 0.77 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.726 |
| CYP2A6 substrate | 0.457 | CYP2B6 substrate | 0.515 |
| CYP2C19 inhibitor | 0.834 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.21 | CYP2D6 inhibitor | 0.727 |
| CYP2D6 substrate | 0.744 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.965 | CYP3A4 substrate | 0.763 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 11.601 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.819 |
| Mutagenicity | 0.098 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.466 | Skin Sensitization | 0.437 |
| Carcinogenicity | 0.1 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.841 | Respiratory Toxicity | 0.033 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.568 | IGC50 | 3.156 |
| LC50FM | 4.156 | LC50DM | 4.816 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.282 | NR-Aromatase | 0.193 |
| NR-ER | 0.35 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.178 | SR-ARE | 0.237 |
| SR-ATAD5 | 0.539 | SR-HSE | 0.065 |
| SR-MMP | 0.009 | SR-p53 | 0.101 |
Similar covalent drugs
No similar covalent drugs found for this compound.