| General Information | |
|---|---|
| ZINC ID | ZINC000095602454 |
| Molecular Weight (Da) | 391 |
| SMILES | CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(CO)ccc21 |
| Molecular Formula | C26O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.486 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 5.206 |
| Activity (Ki) in nM | 32.359 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.835 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 3.92 |
| Xlogp3 | 5.85 |
| Wlogp | 5.39 |
| Mlogp | 4.4 |
| Silicos-it log p | 5.72 |
| Consensus log p | 5.05 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000296 |
| Esol solubility (mol/l) | 0.00000075 |
| Esol class | Poorly sol |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 0.0000844 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 0.0000448 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| 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 | 2 |
| Synthetic accessibility | 5.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.601 |
| Logd | 4.462 |
| Logp | 6.207 |
| F (20%) | 0.07 |
| F (30%) | 0.048 |
| Mdck | 1.77E-05 |
| Ppb | 0.9711 |
| Vdss | 1.745 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.286 |
| Cyp2c19-inh | 0.749 |
| Cyp2c19-sub | 0.107 |
| Cl | 4.013 |
| T12 | 0.05 |
| H-ht | 0.318 |
| Dili | 0.055 |
| Roa | 0.105 |
| Fdamdd | 0.544 |
| Skinsen | 0.013 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.906 |
| Bcf | 3.514 |
| Igc50 | 5.025 |
| Lc50 | 6.151 |
| Lc50dm | 6.284 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.858 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.496 |
| Nr-er-lbd | 0.415 |
| Nr-ppar-gamma | 0.831 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.955 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.931 |
| Vol | 417.465 |
| Dense | 0.935 |
| Flex | 0.071 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.697 |
| Synth | 4.052 |
| Fsp3 | 0.538 |
| Mce-18 | 86.7 |
| Natural product-likeness | 1.115 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |