| General Information | |
|---|---|
| ZINC ID | ZINC000013478183 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C24O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.07 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 6.998 |
| Activity (Ki) in nM | 2.6915 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 1.027 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.46 |
| Xlogp3 | 9.42 |
| Wlogp | 6.86 |
| Mlogp | 5.04 |
| Silicos-it log p | 6.28 |
| Consensus log p | 6.41 |
| Esol log s | -7.83 |
| Esol solubility (mg/ml) | 0.00000532 |
| Esol solubility (mol/l) | 1.49E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.94 |
| Ali solubility (mg/ml) | 4.05E-08 |
| Ali solubility (mol/l) | 1.14E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 0.0000669 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.169 |
| Logd | 5.966 |
| Logp | 8.841 |
| F (20%) | 0.999 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 99.97% |
| Vdss | 7.605 |
| Fu | 3.42% |
| Cyp1a2-inh | 0.124 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.864 |
| Cl | 3.492 |
| T12 | 0.049 |
| H-ht | 0.856 |
| Dili | 0.064 |
| Roa | 0.205 |
| Fdamdd | 0.938 |
| Skinsen | 0.534 |
| Ec | 0.012 |
| Ei | 0.73 |
| Respiratory | 0.556 |
| Bcf | 2.857 |
| Igc50 | 5.283 |
| Lc50 | 6.301 |
| Lc50dm | 6.404 |
| Nr-ar | 0.107 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.819 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.589 |
| Nr-ppar-gamma | 0.458 |
| Sr-are | 0.684 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.097 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.414 |
| Vol | 405.025 |
| Dense | 0.88 |
| Flex | 0.312 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.461 |
| Synth | 3.647 |
| Fsp3 | 0.667 |
| Mce-18 | 71.5 |
| Natural product-likeness | 1.811 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |