| General Information | |
|---|---|
| ZINC ID | ZINC000095601067 |
| Molecular Weight (Da) | 314 |
| SMILES | CCCCn1cc(C)cc(Oc2nc3ccccc3o2)c1=S |
| Molecular Formula | C17N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.884 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 5.167 |
| Activity (Ki) in nM | 234.423 |
| Polar Surface Area (PSA) | 72.28 |
| 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 | 1.18329334 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.89 |
| Xlogp3 | 4.07 |
| Wlogp | 5.26 |
| Mlogp | 2.69 |
| Silicos-it log p | 5.01 |
| Consensus log p | 4.18 |
| Esol log s | -4.53 |
| Esol solubility (mg/ml) | 9.32E-03 |
| Esol solubility (mol/l) | 2.97E-05 |
| Esol class | Moderately |
| Ali log s | -5.29 |
| Ali solubility (mg/ml) | 1.60E-03 |
| Ali solubility (mol/l) | 5.10E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.06 |
| Silicos-it solubility (mg/ml) | 2.76E-04 |
| Silicos-it solubility (mol/l) | 8.79E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.924 |
| Logd | 4.292 |
| Logp | 4.343 |
| F (20%) | 0.009 |
| F (30%) | 0.004 |
| Mdck | 2.43E-05 |
| Ppb | 0.9759 |
| Vdss | 0.974 |
| Fu | 0.027 |
| Cyp1a2-inh | 0.963 |
| Cyp1a2-sub | 0.826 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.195 |
| Cl | 9 |
| T12 | 0.435 |
| H-ht | 0.605 |
| Dili | 0.966 |
| Roa | 0.085 |
| Fdamdd | 0.688 |
| Skinsen | 0.664 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.853 |
| Bcf | 1.566 |
| Igc50 | 4.717 |
| Lc50 | 5.229 |
| Lc50dm | 4.556 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.612 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.705 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.299 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.868 |
| Sr-mmp | 0.536 |
| Sr-p53 | 0.608 |
| Vol | 316.547 |
| Dense | 0.992 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.602 |
| Fsp3 | 2.777 |
| Mce-18 | 0.294 |
| Natural product-likeness | 16 |
| Alarm nmr | -1.109 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |