| General Information | |
|---|---|
| ZINC ID | ZINC000013553598 |
| Molecular Weight (Da) | 334 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Cc3ccccc3)cc1OC2(C)C |
| Molecular Formula | C23O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.737 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 5.748 |
| Activity (Ki) in nM | 85.114 |
| 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 | 1.032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.59 |
| Xlogp3 | 6.91 |
| Wlogp | 5.59 |
| Mlogp | 4.58 |
| Silicos-it log p | 5.35 |
| Consensus log p | 5.21 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 0.000108 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -7.34 |
| Ali solubility (mg/ml) | 0.0000153 |
| Ali solubility (mol/l) | 4.57E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.83 |
| Silicos-it solubility (mg/ml) | 0.000049 |
| Silicos-it solubility (mol/l) | 0.00000014 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.43 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.721 |
| Logd | 4.867 |
| Logp | 7.052 |
| F (20%) | 0.905 |
| F (30%) | 0.94 |
| Mdck | 2.28E-05 |
| Ppb | 1.0033 |
| Vdss | 2.531 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.586 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.603 |
| Cl | 7.704 |
| T12 | 0.192 |
| H-ht | 0.904 |
| Dili | 0.741 |
| Roa | 0.076 |
| Fdamdd | 0.949 |
| Skinsen | 0.145 |
| Ec | 0.003 |
| Ei | 0.347 |
| Respiratory | 0.708 |
| Bcf | 2.842 |
| Igc50 | 4.924 |
| Lc50 | 6.351 |
| Lc50dm | 6.32 |
| Nr-ar | 0.318 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.633 |
| Nr-aromatase | 0.653 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.269 |
| Nr-ppar-gamma | 0.81 |
| Sr-are | 0.538 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.307 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.362 |
| Vol | 371.264 |
| Dense | 0.9 |
| Flex | 0.091 |
| 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 | 0.725 |
| Synth | 3.29 |
| Fsp3 | 0.391 |
| Mce-18 | 76.188 |
| Natural product-likeness | 1.812 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |