| General Information | |
|---|---|
| ZINC ID | ZINC000013553597 |
| Molecular Weight (Da) | 425 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(c4ccccc4)SCCS3)cc1OC2(C)C |
| Molecular Formula | C25O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.448 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 6.516 |
| Activity (Ki) in nM | 17.378 |
| Polar Surface Area (PSA) | 80.06 |
| 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 | 0.848 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.97 |
| Xlogp3 | 7.47 |
| Wlogp | 6.58 |
| Mlogp | 5.53 |
| Silicos-it log p | 6.21 |
| Consensus log p | 5.95 |
| Esol log s | -7.35 |
| Esol solubility (mg/ml) | 0.0000188 |
| Esol solubility (mol/l) | 4.44E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.98 |
| Ali solubility (mg/ml) | 0.00000044 |
| Ali solubility (mol/l) | 1.04E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.4 |
| Silicos-it solubility (mg/ml) | 0.000017 |
| Silicos-it solubility (mol/l) | 0.00000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| 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 | 4.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.148 |
| Logd | 5.106 |
| Logp | 7.027 |
| F (20%) | 0.034 |
| F (30%) | 0.382 |
| Mdck | - |
| Ppb | 101.38% |
| Vdss | 7.111 |
| Fu | 1.04% |
| Cyp1a2-inh | 0.285 |
| Cyp1a2-sub | 0.581 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.709 |
| Cl | 7.095 |
| T12 | 0.065 |
| H-ht | 0.848 |
| Dili | 0.967 |
| Roa | 0.057 |
| Fdamdd | 0.972 |
| Skinsen | 0.945 |
| Ec | 0.003 |
| Ei | 0.54 |
| Respiratory | 0.84 |
| Bcf | 2.752 |
| Igc50 | 5.561 |
| Lc50 | 7.319 |
| Lc50dm | 6.134 |
| Nr-ar | 0.1 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.858 |
| Nr-aromatase | 0.89 |
| Nr-er | 0.728 |
| Nr-er-lbd | 0.783 |
| Nr-ppar-gamma | 0.8 |
| Sr-are | 0.762 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.778 |
| Sr-mmp | 0.954 |
| Sr-p53 | 0.837 |
| Vol | 434.317 |
| Dense | 0.977 |
| Flex | 0.074 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.544 |
| Synth | 3.998 |
| Fsp3 | 0.44 |
| Mce-18 | 99.889 |
| Natural product-likeness | 1.566 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |