| General Information | |
|---|---|
| ZINC ID | ZINC000042887996 |
| Molecular Weight (Da) | 369 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccs3)cc1OC2(C)C |
| Molecular Formula | C23O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.476 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 5.932 |
| Activity (Ki) in nM | 1.0715 |
| Polar Surface Area (PSA) | 57.7 |
| 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 | 1.067 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.48 |
| Ilogp | 4 |
| Xlogp3 | 8.09 |
| Wlogp | 6.39 |
| Mlogp | 4.62 |
| Silicos-it log p | 6.42 |
| Consensus log p | 5.9 |
| Esol log s | -7.4 |
| Esol solubility (mg/ml) | 0.0000146 |
| Esol solubility (mol/l) | 3.96E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.16 |
| Ali solubility (mg/ml) | 0.00000025 |
| Ali solubility (mol/l) | 6.95E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.5 |
| Silicos-it solubility (mg/ml) | 0.000117 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.8 |
| 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 | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.02 |
| Logd | 5.194 |
| Logp | 7.328 |
| F (20%) | 0.956 |
| F (30%) | 0.94 |
| Mdck | - |
| Ppb | 100.67% |
| Vdss | 6.815 |
| Fu | 3.10% |
| Cyp1a2-inh | 0.2 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.81 |
| Cl | 2.722 |
| T12 | 0.054 |
| H-ht | 0.94 |
| Dili | 0.167 |
| Roa | 0.08 |
| Fdamdd | 0.953 |
| Skinsen | 0.22 |
| Ec | 0.007 |
| Ei | 0.596 |
| Respiratory | 0.424 |
| Bcf | 3.052 |
| Igc50 | 5.005 |
| Lc50 | 6.253 |
| Lc50dm | 6.05 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.169 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.694 |
| Nr-ppar-gamma | 0.899 |
| Sr-are | 0.76 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.433 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.548 |
| Vol | 392.409 |
| Dense | 0.938 |
| Flex | 0.095 |
| 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 | 0.622 |
| Synth | 3.828 |
| Fsp3 | 0.478 |
| Mce-18 | 85.647 |
| Natural product-likeness | 1.307 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |