| General Information | |
|---|---|
| ZINC ID | ZINC000029124460 |
| Molecular Weight (Da) | 246 |
| SMILES | CCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 |
| Molecular Formula | C17O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 77.185 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 18 |
| LogP | 4.641 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 20.23 |
| 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 | 0.69510161 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.27 |
| Xlogp3 | 4.68 |
| Wlogp | 4.39 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.34 |
| Consensus log p | 4.13 |
| Esol log s | -4.36 |
| Esol solubility (mg/ml) | 1.06E-02 |
| Esol solubility (mol/l) | 4.32E-05 |
| Esol class | Moderately |
| Ali log s | -4.83 |
| Ali solubility (mg/ml) | 3.62E-03 |
| Ali solubility (mol/l) | 1.47E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.65 |
| Silicos-it solubility (mg/ml) | 5.53E-03 |
| Silicos-it solubility (mol/l) | 2.24E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.317 |
| Logd | 4.351 |
| Logp | 5.441 |
| F (20%) | 0.919 |
| F (30%) | 0.976 |
| Mdck | 1.87E-05 |
| Ppb | 0.9587 |
| Vdss | 1.727 |
| Fu | 0.0343 |
| Cyp1a2-inh | 0.55 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.741 |
| Cyp2c19-sub | 0.789 |
| Cl | 7.48 |
| T12 | 0.065 |
| H-ht | 0.164 |
| Dili | 0.048 |
| Roa | 0.135 |
| Fdamdd | 0.958 |
| Skinsen | 0.919 |
| Ec | 0.876 |
| Ei | 0.979 |
| Respiratory | 0.349 |
| Bcf | 2.726 |
| Igc50 | 4.84 |
| Lc50 | 5.669 |
| Lc50dm | 5.523 |
| Nr-ar | 0.36 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.341 |
| Nr-er-lbd | 0.155 |
| Nr-ppar-gamma | 0.285 |
| Sr-are | 0.114 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.13 |
| Sr-mmp | 0.744 |
| Sr-p53 | 0.033 |
| Vol | 286.356 |
| Dense | 0.86 |
| Flex | 12 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.838 |
| Fsp3 | 2.878 |
| Mce-18 | 0.647 |
| Natural product-likeness | 44.571 |
| Alarm nmr | 0.262 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |