Compound information
- Natural Products
- ZC2339766
- Molecular Formula
- C16H24ClNO
- Molecular Weight
- 281.154642068 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,5-ditert-butylphenyl)acetamide
- InChI
- InChI=1S/C16H24ClNO/c1-15(2,3)11-7-12(16(4,5)6)9-13(8-11)18-14(19)10-17/h7-9H,10H2,1-6H3,(H,18,19)
- InChI Key
- QNZGCCXVITZXHL-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc(NC(=O)CCl)cc(C(C)(C)C)c1
- Source
- ZINC000000163129
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 4.886 |
| LogS | -5.083 | LogD | 4.015 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.214 | Pgp substrate | 0.004 |
| HIA | 0.014 | F20 % | 0.742 |
| F30 % | 0.426 | Caco-2 | -5.053 |
| MDCK | -4.976 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.653 | PPB | 97.556 |
| VD | 3.607 | Fu | 0.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.79 | CYP1A2 substrate | 0.454 |
| CYP2A6 substrate | 0.602 | CYP2B6 substrate | 0.501 |
| CYP2C19 inhibitor | 0.918 | CYP2C19 substrate | 0.595 |
| CYP2C8 substrate | 0.47 | CYP2C9 inhibitor | 0.737 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.18 |
| CYP2D6 substrate | 0.152 | CYP2E1 substrate | 0.345 |
| CYP3A4 inhibitor | 0.668 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 8.778 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.772 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.416 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.002 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.908 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.022 | IGC50 | 4.425 |
| LC50FM | 5.445 | LC50DM | 6.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.07 | NR-Aromatase | 0.212 |
| NR-ER | 0.467 | NR-ER-LBD | 0.679 |
| NR-PPAR-gamma | 0.95 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.485 | SR-HSE | 0.919 |
| SR-MMP | 0.96 | SR-p53 | 0.899 |
Similar covalent drugs
No similar covalent drugs found for this compound.