Compound information
- Natural Products
- ZC2044089
- Molecular Formula
- C13H18ClNO
- Molecular Weight
- 239.107691876 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-(4-tert-butylphenyl)-2-chloro-propanamide
- InChI
- InChI=1S/C13H18ClNO/c1-9(14)12(16)15-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
- InChI Key
- PCWHRWYTDPAXNZ-VIFPVBQESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(C(C)(C)C)cc1
- Source
- ZINC000003887307
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 4.006 |
| LogS | -4.479 | LogD | 3.623 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.419 | Pgp substrate | 0.134 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.948 | Caco-2 | -4.742 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.939 | PPB | 86.019 |
| VD | 3.693 | Fu | 1.099 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.462 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.512 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.512 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.519 | CYP2E1 substrate | 0.39 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.289 | CL | 10.948 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.078 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.332 | Skin Sensitization | 0.075 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.718 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.37 | IGC50 | 3.993 |
| LC50FM | 5.16 | LC50DM | 5.854 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.683 | NR-Aromatase | 0.111 |
| NR-ER | 0.427 | NR-ER-LBD | 0.557 |
| NR-PPAR-gamma | 0.637 | SR-ARE | 0.237 |
| SR-ATAD5 | 0.385 | SR-HSE | 0.186 |
| SR-MMP | 0.882 | SR-p53 | 0.553 |
Similar covalent drugs
No similar covalent drugs found for this compound.