| General Information | |
|---|---|
| ZINC ID | ZINC000013840297 |
| Molecular Weight (Da) | 431 |
| 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 | 126.636 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 6.992 |
| Activity (Ki) in nM | 1.8621 |
| 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 | 0.54 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.25 |
| Xlogp3 | 8.18 |
| Wlogp | 7.11 |
| Mlogp | 5.51 |
| Silicos-it log p | 6.31 |
| Consensus log p | 6.27 |
| Esol log s | -7.68 |
| Esol solubility (mg/ml) | 0.0000089 |
| Esol solubility (mol/l) | 2.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.72 |
| Ali solubility (mg/ml) | 8.19E-08 |
| Ali solubility (mol/l) | 1.90E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 0.00021 |
| Silicos-it solubility (mol/l) | 0.00000048 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.12 |
| 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 | 4.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.187 |
| Logd | 5.3 |
| Logp | 8.005 |
| F (20%) | 0.122 |
| F (30%) | 0.068 |
| Mdck | - |
| Ppb | 101.08% |
| Vdss | 7.394 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.553 |
| Cyp2c19-inh | 0.817 |
| Cyp2c19-sub | 0.688 |
| Cl | 6.268 |
| T12 | 0.023 |
| H-ht | 0.891 |
| Dili | 0.781 |
| Roa | 0.472 |
| Fdamdd | 0.957 |
| Skinsen | 0.819 |
| Ec | 0.003 |
| Ei | 0.282 |
| Respiratory | 0.856 |
| Bcf | 2.286 |
| Igc50 | 5.478 |
| Lc50 | 6.721 |
| Lc50dm | 6.176 |
| Nr-ar | 0.131 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.8 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.261 |
| Nr-er-lbd | 0.164 |
| Nr-ppar-gamma | 0.51 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.672 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.799 |
| Vol | 442.226 |
| Dense | 0.973 |
| 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 | 0.502 |
| Synth | 4.171 |
| Fsp3 | 0.68 |
| Mce-18 | 106.333 |
| Natural product-likeness | 1.749 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |