Compound information
- Natural Products
- ZC2043761
- Molecular Formula
- C13H18ClNO
- Molecular Weight
- 239.107691876 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- PCWHRWYTDPAXNZ-SECBINFHSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1ccc(C(C)(C)C)cc1
- Source
- ZINC000003887308
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 | 4.017 |
| LogS | -4.257 | LogD | 3.583 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.124 | Pgp substrate | 0.868 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.971 | Caco-2 | -4.65 |
| MDCK | -4.586 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.743 | PPB | 84.388 |
| VD | 3.504 | Fu | 0.955 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.419 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.874 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.605 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.101 |
| CYP2D6 substrate | 0.246 | CYP2E1 substrate | 0.906 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 10.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.422 | Skin Sensitization | 0.312 |
| Carcinogenicity | 0.047 | Eye Corrosion | 0.965 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.528 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.682 | IGC50 | 4.052 |
| LC50FM | 5.159 | LC50DM | 5.462 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.266 | NR-Aromatase | 0.097 |
| NR-ER | 0.354 | NR-ER-LBD | 0.486 |
| NR-PPAR-gamma | 0.485 | SR-ARE | 0.262 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.065 |
| SR-MMP | 0.723 | SR-p53 | 0.21 |
Similar covalent drugs
No similar covalent drugs found for this compound.