Basic Information
| SMILES COPY | CC(C)Cc1ccc(C(C)C(=O)O)cc1 |
| Molecular Weight | 206.285 |
| nBond | 15 |
| nRing | 1 |
| Rotatable Bonds | 4 |
| Heteroatoms | 2 |
| Hydrogen Bond Acceptors | 1 |
| Hydrogen Bond Donors | 1 |
| Fraction CSP3 | 0.462 |
| LogP | 3.073 |
| QED | 0.822 |
| SA Score | 2.192 |
Regression
Basic Properties
| LogS | -3.87 | log mol/L | |
| LogD | 1.42 | log mol/L | |
| LogP | 3.71 | log mol/L | |
| LogVP | -4.10 | log mmHg | |
| Melting Point | 83.38 | ℃ | |
| Boiling Point | 299.69 | ℃ | |
| Hydration Free Energy | -8.18 | kcal/mol |
Adsorption
| Bioavailability | 85.10 | % | |
| Caco-2 Permeability | -4.33 | log cm/s |
Distribution
| PPB | 85.92 | % | |
| VD | 0.25 | L/kg |
Metabolism
| CYP450 1A2 Inhibition | 4.64 | -log mol/L | |
| CYP450 2C19 Inhibition | 5.24 | -log mol/L | |
| CYP450 2C8 Inhibition | 4.10 | -log mol/L | |
| CYP450 2C9 Inhibition | 4.60 | -log mol/L | |
| CYP450 2D6 Inhibition | 4.55 | -log mol/L | |
| CYP450 3A4 Inhibition | 5.50 | -log mol/L | |
| P-gp Inhibition | 4.96 | -log mol/L | |
| PXR Activation | 7.11 | -log mol/L |
Excretion
| Clearance | 52.21 | uL·min-1·(106 cells)-1 | |
| Half Life | 1.50 | h |
Toxicity
| BZR Inhibition | 5.60 | -log mol/L | |
| COX-2 Inhibition | 6.13 | -log mol/L | |
| ER Inhibition | 7.03 | -log mol/L | |
| ER Affinity | -1.42 | ||
| hERG Inhibition | 4.81 | -log mol/L | |
| LC50DM | 4.09 | -log mol/L | |
| LC50FM | 4.16 | -log mol/L | |
| LD50Rat | 2.22 | -log mol/kg | |
| LogBCF | 0.45 | ||
| LogHD50 | 2.63 | log mg/L | |
| IGC50 | 4.05 | -log mol/L | |
| DDD | 241.12 | g | |
| Women Oral TDLo | 10.08 | mg/kg | |
| Man Oral TDLo | 14.82 | mg/kg | |
| Mammal Intraperitoneal LD50 | 300.62 | mg/kg | |
| Mammal Oral LD50 | 1454.44 | mg/kg | |
| Mammal Subcutaneous LD50 | 250.61 | mg/kg | |
| Mouse Intramuscular LD50 | 545.89 | mg/kg | |
| Mouse Intraperitoneal LDLo | 87.96 | mg/kg | |
| Mouse Intravenous LD50 | 60.50 | mg/kg | |
| Mouse Intravenous LDLo | 5.79 | mg/kg | |
| Mouse Oral LD50 | 1115.79 | mg/kg | |
| Mouse Oral LDLo | 344.34 | mg/kg | |
| Mouse Parenteral LD50 | 82.82 | mg/kg | |
| Mouse Skin LD50 | 1794.90 | mg/kg | |
| Mouse Subcutaneous LD50 | 510.19 | mg/kg | |
| Mouse Subcutaneous LDLo | 1190.25 | mg/kg | |
| Mouse TD50 | 78.60 | mg/kg | |
| Rat Intraperitoneal LD50 | 662.11 | mg/kg | |
| Rat Intramuscular LD50 | 130.36 | mg/kg | |
| Rat Intraperitoneal LD50 | 662.11 | mg/kg | |
| Rat Intraperitoneal LDLo | 165.99 | mg/kg | |
| Rat Intravenous LD50 | 136.16 | mg/kg | |
| Rat Intravenous LDLo | 48.71 | mg/kg | |
| Rat Oral LD50 | 1565.42 | mg/kg | |
| Rat Oral LDLo | 4315.46 | mg/kg | |
| Rat Skin LD50 | 2453.08 | mg/kg | |
| Rat Subcutaneous LD50 | 587.50 | mg/kg | |
| Rat Subcutaneous LDLo | 13.38 | mg/kg | |
| Rat TD50 | 56.29 | mg/kg | |
| Fathead Minnow Toxicity | 7.57 | mg/L | |
| Tetrahymena pyriformis Toxicity | 1.04 | -log mol/L | |
| Caenorhabditis elegans Toxicity | 176.91 | μmol/L |
Classification
Adsorption
| Bioavailability | 84.64 | % | |
| Caco-2 Permeability | 76.13 | % | |
| HIA | 86.03 | % | |
| HOB | 73.41 | % | |
| MDCK Permeability | 8.36 | % | |
| PAMPA | 91.67 | % |
Distribution
| BBB Penetration | 10.01 | % |
Metabolism
| CYP450 1A2 Inhibitor | 24.09 | % | |
| CYP450 2C19 Inhibitor | 22.12 | % | |
| CYP450 2C9 Inhibitor | 15.19 | % | |
| CYP450 2C9 Substrate | 100.00 | % | |
| CYP450 2D6 Inhibitor | 6.20 | % | |
| CYP450 2D6 Substrate | 0.08 | % | |
| CYP450 3A4 Inhibitor | 20.20 | % | |
| CYP450 3A4 Substrate | 6.78 | % | |
| P-gp Inhibitor | 3.41 | % | |
| P-gp Substrate | 11.12 | % | |
| BCRP Inhibitor | 0.21 | % | |
| OATP1B1 Inhibitor | 17.47 | % | |
| OATP1B3 Inhibitor | 11.33 | % | |
| OCT2 Inhibitor | 6.71 | % |
Toxicity
| Ames Toxicity | 11.23 | % | |
| Biodegradation | 61.07 | % | |
| Carcinogenicity | 47.15 | % | |
| Genotoxicity | 62.26 | % | |
| ClinTox | 2.24 | % | |
| DILI | 83.79 | % | |
| Hepatotoxicity | 77.31 | % | |
| Eye Corrosion | 1.06 | % | |
| Eye Irritation | 76.19 | % | |
| Respiratory Toxicity | 20.69 | % | |
| Skin Sensitization | 79.83 | % | |
| FDAMDD | 98.21 | % | |
| Fish Toxicity | 84.37 | % | |
| Honey Bee Toxicity | 24.84 | % | |
| hERG Inhibitor | 37.55 | % | |
| NR-AhR | 14.47 | % | |
| NR-AR-LBD | 1.51 | % | |
| NR-AR | 0.36 | % | |
| NR-Aromatase | 3.03 | % | |
| NR-ER | 11.66 | % | |
| NR-PPAR-gamma | 0.70 | % | |
| NR-ER-LBD | 2.85 | % | |
| SR-ARE | 5.94 | % | |
| SR-ATAD5 | 1.85 | % | |
| SR-HSE | 1.98 | % | |
| SR-MMP | 9.31 | % | |
| SR-p53 | 2.75 | % |