| General Information | |
|---|---|
| ZINC ID | ZINC000013647658 |
| Molecular Weight (Da) | 391 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C3C4CC5CC(C4)CC3C5)cc1OC2(C)C |
| Molecular Formula | C27O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.233 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 29 |
| LogP | 6.435 |
| Activity (Ki) in nM | 48.9779 |
| 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 | 0.664 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.33 |
| Xlogp3 | 7.91 |
| Wlogp | 6.73 |
| Mlogp | 5.57 |
| Silicos-it log p | 5.7 |
| Consensus log p | 6.05 |
| Esol log s | -7.33 |
| Esol solubility (mg/ml) | 0.0000182 |
| Esol solubility (mol/l) | 4.66E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000164 |
| Ali solubility (mol/l) | 4.19E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.75 |
| Silicos-it solubility (mg/ml) | 0.000696 |
| Silicos-it solubility (mol/l) | 0.00000178 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.07 |
| 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 | 6.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.135 |
| Logd | 5.365 |
| Logp | 7.327 |
| F (20%) | 0.021 |
| F (30%) | 0.099 |
| Mdck | - |
| Ppb | 98.39% |
| Vdss | 4.84 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.485 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.577 |
| Cl | 5.987 |
| T12 | 0.045 |
| H-ht | 0.932 |
| Dili | 0.075 |
| Roa | 0.155 |
| Fdamdd | 0.5 |
| Skinsen | 0.5 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.607 |
| Bcf | 3.614 |
| Igc50 | 5.131 |
| Lc50 | 6.494 |
| Lc50dm | 6.368 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.109 |
| Nr-er-lbd | 0.264 |
| Nr-ppar-gamma | 0.057 |
| Sr-are | 0.562 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.873 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.557 |
| Vol | 428.607 |
| Dense | 0.911 |
| Flex | 0.034 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.532 |
| Synth | 5.049 |
| Fsp3 | 0.63 |
| Mce-18 | 120 |
| Natural product-likeness | 1.665 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |