| General Information | |
|---|---|
| ZINC ID | ZINC000013840302 |
| Molecular Weight (Da) | 383 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCCC3)cc1OC2(C)C |
| Molecular Formula | C26O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.417 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 7.335 |
| Activity (Ki) in nM | 0.219 |
| 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 | 0.941 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.52 |
| Xlogp3 | 10 |
| Wlogp | 7.25 |
| Mlogp | 5.45 |
| Silicos-it log p | 6.15 |
| Consensus log p | 6.67 |
| Esol log s | -8.54 |
| Esol solubility (mg/ml) | 0.00000111 |
| Esol solubility (mol/l) | 2.89E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.55 |
| Ali solubility (mg/ml) | 1.09E-08 |
| Ali solubility (mol/l) | 2.84E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 0.000146 |
| Silicos-it solubility (mol/l) | 0.00000038 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.53 |
| 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 | 4.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.372 |
| Logd | 5.682 |
| Logp | 9.083 |
| F (20%) | 0.999 |
| F (30%) | 0.995 |
| Mdck | 1.02E-05 |
| Ppb | 1.0007 |
| Vdss | 8.25 |
| Fu | 0.0244 |
| Cyp1a2-inh | 0.083 |
| Cyp1a2-sub | 0.533 |
| Cyp2c19-inh | 0.663 |
| Cyp2c19-sub | 0.65 |
| Cl | 3.792 |
| T12 | 0.028 |
| H-ht | 0.868 |
| Dili | 0.129 |
| Roa | 0.187 |
| Fdamdd | 0.952 |
| Skinsen | 0.705 |
| Ec | 0.008 |
| Ei | 0.422 |
| Respiratory | 0.495 |
| Bcf | 2.941 |
| Igc50 | 5.432 |
| Lc50 | 6.481 |
| Lc50dm | 6.375 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.234 |
| Nr-er-lbd | 0.471 |
| Nr-ppar-gamma | 0.31 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.107 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.416 |
| Vol | 431.061 |
| Dense | 0.887 |
| Flex | 0.087 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.431 |
| Synth | 3.74 |
| Fsp3 | 0.692 |
| Mce-18 | 92.182 |
| Natural product-likeness | 1.56 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |