| General Information | |
|---|---|
| ZINC ID | ZINC000013819854 |
| Molecular Weight (Da) | 369 |
| SMILES | C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(C2(CCCCCC)CC2)cc1O |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.381 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 7.562 |
| Activity (Ki) in nM | 58.8844 |
| 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 | 1.163 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.5 |
| Xlogp3 | 8.26 |
| Wlogp | 7.05 |
| Mlogp | 5.16 |
| Silicos-it log p | 6.83 |
| Consensus log p | 6.36 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 0.0000399 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -8.97 |
| Ali solubility (mg/ml) | 0.00000039 |
| Ali solubility (mol/l) | 1.07E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.6 |
| Silicos-it solubility (mg/ml) | 0.0000922 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.68 |
| 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 | 3 |
| Synthetic accessibility | 4.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.212 |
| Logd | 5.299 |
| Logp | 7.822 |
| F (20%) | 0.998 |
| F (30%) | 0.993 |
| Mdck | - |
| Ppb | 98.75% |
| Vdss | 8.271 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.383 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.7 |
| Cl | 3.124 |
| T12 | 0.054 |
| H-ht | 0.224 |
| Dili | 0.036 |
| Roa | 0.444 |
| Fdamdd | 0.961 |
| Skinsen | 0.153 |
| Ec | 0.004 |
| Ei | 0.703 |
| Respiratory | 0.86 |
| Bcf | 1.997 |
| Igc50 | 5.141 |
| Lc50 | 6.86 |
| Lc50dm | 6.99 |
| Nr-ar | 0.332 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.781 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.754 |
| Nr-er-lbd | 0.892 |
| Nr-ppar-gamma | 0.847 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.844 |
| Sr-mmp | 0.986 |
| Sr-p53 | 0.876 |
| Vol | 419.685 |
| Dense | 0.877 |
| Flex | 0.5 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.379 |
| Synth | 3.766 |
| Fsp3 | 0.6 |
| Mce-18 | 67 |
| Natural product-likeness | 2.012 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |