| General Information | |
|---|---|
| ZINC ID | ZINC000028822158 |
| Molecular Weight (Da) | 339 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CO)c1 |
| Molecular Formula | C24O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.763 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 7.398 |
| Activity (Ki) in nM | 478.63 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.03219294 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.51 |
| Xlogp3 | 7.77 |
| Wlogp | 6.56 |
| Mlogp | 5.65 |
| Silicos-it log p | 7.68 |
| Consensus log p | 6.44 |
| Esol log s | -6.66 |
| Esol solubility (mg/ml) | 0.0000739 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -8.04 |
| Ali solubility (mg/ml) | 0.00000309 |
| Ali solubility (mol/l) | 9.14E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.72 |
| Silicos-it solubility (mg/ml) | 0.00000064 |
| Silicos-it solubility (mol/l) | 1.91E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.81 |
| Logd | 4.97 |
| Logp | 7.734 |
| F (20%) | 0.826 |
| F (30%) | 0.992 |
| Mdck | 7.26E-06 |
| Ppb | 0.9943 |
| Vdss | 2.207 |
| Fu | 0.0147 |
| Cyp1a2-inh | 0.249 |
| Cyp1a2-sub | 0.821 |
| Cyp2c19-inh | 0.687 |
| Cyp2c19-sub | 0.174 |
| Cl | 5.794 |
| T12 | 0.118 |
| H-ht | 0.043 |
| Dili | 0.037 |
| Roa | 0.125 |
| Fdamdd | 0.427 |
| Skinsen | 0.834 |
| Ec | 0.007 |
| Ei | 0.924 |
| Respiratory | 0.041 |
| Bcf | 3.151 |
| Igc50 | 5.372 |
| Lc50 | 6.051 |
| Lc50dm | 5.87 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.026 |
| Nr-aromatase | 0.171 |
| Nr-er | 0.506 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.308 |
| Sr-are | 0.336 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.714 |
| Sr-p53 | 0.043 |
| Vol | 399.519 |
| Dense | 0.847 |
| Flex | 0.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.53 |
| Synth | 2.276 |
| Fsp3 | 0.5 |
| Mce-18 | 15 |
| Natural product-likeness | 0.186 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |