| General Information | |
|---|---|
| ZINC ID | ZINC000028822104 |
| Molecular Weight (Da) | 326 |
| SMILES | Cc1cc(C)cc(-c2ccc(C(C)(C)CCCCCO)cc2O)c1 |
| Molecular Formula | C22O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.969 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 6.053 |
| Activity (Ki) in nM | 3.631 |
| 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 | 1.037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.96 |
| Xlogp3 | 6.17 |
| Wlogp | 5.51 |
| Mlogp | 4.57 |
| Silicos-it log p | 6.27 |
| Consensus log p | 5.3 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 0.000716 |
| Esol solubility (mol/l) | 0.00000219 |
| Esol class | Moderately |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000513 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.36 |
| Silicos-it solubility (mg/ml) | 0.0000142 |
| Silicos-it solubility (mol/l) | 4.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.91 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.377 |
| Logd | 4.361 |
| Logp | 6.393 |
| F (20%) | 0.984 |
| F (30%) | 0.997 |
| Mdck | 1.07E-05 |
| Ppb | 0.9829 |
| Vdss | 1.267 |
| Fu | 0.0144 |
| Cyp1a2-inh | 0.596 |
| Cyp1a2-sub | 0.831 |
| Cyp2c19-inh | 0.754 |
| Cyp2c19-sub | 0.083 |
| Cl | 6.558 |
| T12 | 0.166 |
| H-ht | 0.074 |
| Dili | 0.031 |
| Roa | 0.148 |
| Fdamdd | 0.298 |
| Skinsen | 0.925 |
| Ec | 0.074 |
| Ei | 0.931 |
| Respiratory | 0.223 |
| Bcf | 2.313 |
| Igc50 | 5.217 |
| Lc50 | 5.641 |
| Lc50dm | 5.705 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.069 |
| Nr-aromatase | 0.44 |
| Nr-er | 0.656 |
| Nr-er-lbd | 0.073 |
| Nr-ppar-gamma | 0.707 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.63 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.164 |
| Vol | 373.717 |
| Dense | 0.873 |
| Flex | 0.583 |
| 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 | 0.659 |
| Synth | 2.329 |
| Fsp3 | 0.455 |
| Mce-18 | 15 |
| Natural product-likeness | 0.282 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |