| General Information | |
|---|---|
| ZINC ID | ZINC000028822099 |
| Molecular Weight (Da) | 270 |
| SMILES | Cc1cc(C)cc(-c2ccc(C(C)(C)CO)cc2O)c1 |
| Molecular Formula | C18O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.411 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 4.363 |
| Activity (Ki) in nM | 602.56 |
| Polar Surface Area (PSA) | 40.46 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | - |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.505 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.22 |
| Xlogp3 | 4.37 |
| Wlogp | 3.95 |
| Mlogp | 3.67 |
| Silicos-it log p | 4.68 |
| Consensus log p | 3.98 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.00825 |
| Esol solubility (mol/l) | 0.0000305 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 0.00314 |
| Ali solubility (mol/l) | 0.0000116 |
| Ali class | Moderately |
| Silicos-it logsw | -5.77 |
| Silicos-it solubility (mg/ml) | 0.000462 |
| Silicos-it solubility (mol/l) | 0.00000171 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.86 |
| Logd | 3.757 |
| Logp | 4.708 |
| F (20%) | 0.914 |
| F (30%) | 0.94 |
| Mdck | 1.43E-05 |
| Ppb | 0.9671 |
| Vdss | 0.91 |
| Fu | 0.0232 |
| Cyp1a2-inh | 0.857 |
| Cyp1a2-sub | 0.821 |
| Cyp2c19-inh | 0.724 |
| Cyp2c19-sub | 0.133 |
| Cl | 8.768 |
| T12 | 0.28 |
| H-ht | 0.107 |
| Dili | 0.044 |
| Roa | 0.11 |
| Fdamdd | 0.455 |
| Skinsen | 0.749 |
| Ec | 0.008 |
| Ei | 0.743 |
| Respiratory | 0.165 |
| Bcf | 1.526 |
| Igc50 | 4.726 |
| Lc50 | 5.075 |
| Lc50dm | 5.309 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.124 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.695 |
| Nr-er-lbd | 0.07 |
| Nr-ppar-gamma | 0.172 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.302 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.258 |
| Vol | 304.533 |
| Dense | 0.887 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.886 |
| Synth | 2.277 |
| Fsp3 | 0.333 |
| Mce-18 | 15 |
| Natural product-likeness | -0.02 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |