| General Information | |
|---|---|
| ZINC ID | ZINC000095605072 |
| Molecular Weight (Da) | 328 |
| SMILES | CCCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S |
| Molecular Formula | C18N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.784 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 5.449 |
| Activity (Ki) in nM | 100 |
| 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 | 1.16845357 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 4 |
| Xlogp3 | 4.44 |
| Wlogp | 5.57 |
| Mlogp | 2.93 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.49 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 4.90E-03 |
| Esol solubility (mol/l) | 1.49E-05 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 6.92E-04 |
| Ali solubility (mol/l) | 2.11E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.43 |
| Silicos-it solubility (mg/ml) | 1.21E-04 |
| Silicos-it solubility (mol/l) | 3.67E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.475 |
| Logd | 4.367 |
| Logp | 4.875 |
| F (20%) | 0.018 |
| F (30%) | 0.009 |
| Mdck | 1.96E-05 |
| Ppb | 0.9869 |
| Vdss | 0.607 |
| Fu | 0.0186 |
| Cyp1a2-inh | 0.952 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.275 |
| Cl | 8.078 |
| T12 | 0.177 |
| H-ht | 0.254 |
| Dili | 0.951 |
| Roa | 0.081 |
| Fdamdd | 0.87 |
| Skinsen | 0.4 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.811 |
| Bcf | 2.318 |
| Igc50 | 4.883 |
| Lc50 | 5.482 |
| Lc50dm | 4.817 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.65 |
| Nr-aromatase | 0.888 |
| Nr-er | 0.566 |
| Nr-er-lbd | 0.089 |
| Nr-ppar-gamma | 0.361 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.817 |
| Sr-mmp | 0.499 |
| Sr-p53 | 0.841 |
| Vol | 333.843 |
| Dense | 0.983 |
| 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 | 0.574 |
| Fsp3 | 2.77 |
| Mce-18 | 0.333 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.989 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |