| General Information | |
|---|---|
| ZINC ID | ZINC000036294582 |
| Molecular Weight (Da) | 334 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3ccc(C)cc3)cc1OC2(C)C |
| Molecular Formula | C23O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.178 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 25 |
| LogP | 5.778 |
| Activity (Ki) in nM | 72.444 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92639857 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.7 |
| Xlogp3 | 6.98 |
| Wlogp | 5.98 |
| Mlogp | 4.58 |
| Silicos-it log p | 5.48 |
| Consensus log p | 5.34 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 0.000084 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.41 |
| Ali solubility (mg/ml) | 0.0000129 |
| Ali solubility (mol/l) | 3.86E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.82 |
| Silicos-it solubility (mg/ml) | 0.000051 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.38 |
| 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 | 1 |
| Synthetic accessibility | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.343 |
| Logd | 4.939 |
| Logp | 7.495 |
| F (20%) | 0.961 |
| F (30%) | 0.959 |
| Mdck | 1.56E-05 |
| Ppb | 1.004 |
| Vdss | 2.905 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.474 |
| Cyp1a2-sub | 0.806 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.302 |
| Cl | 5.19 |
| T12 | 0.092 |
| H-ht | 0.949 |
| Dili | 0.513 |
| Roa | 0.157 |
| Fdamdd | 0.92 |
| Skinsen | 0.266 |
| Ec | 0.003 |
| Ei | 0.14 |
| Respiratory | 0.25 |
| Bcf | 3.021 |
| Igc50 | 5.046 |
| Lc50 | 6.315 |
| Lc50dm | 6.397 |
| Nr-ar | 0.129 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.816 |
| Nr-aromatase | 0.784 |
| Nr-er | 0.44 |
| Nr-er-lbd | 0.78 |
| Nr-ppar-gamma | 0.631 |
| Sr-are | 0.599 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.546 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.647 |
| Vol | 371.264 |
| Dense | 0.9 |
| Flex | 0.045 |
| 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 | 0.65 |
| Synth | 3.294 |
| Fsp3 | 0.391 |
| Mce-18 | 79.5 |
| Natural product-likeness | 1.653 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |