| General Information | |
|---|---|
| ZINC ID | ZINC000095602503 |
| Molecular Weight (Da) | 356 |
| SMILES | CCCCCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S |
| Molecular Formula | C20N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.986 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 6.362 |
| Activity (Ki) in nM | 602.56 |
| 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 | 1.13324225 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.36 |
| Xlogp3 | 5.53 |
| Wlogp | 6.35 |
| Mlogp | 3.39 |
| Silicos-it log p | 6.3 |
| Consensus log p | 5.19 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 1.09E-03 |
| Esol solubility (mol/l) | 3.05E-06 |
| Esol class | Moderately |
| Ali log s | -6.81 |
| Ali solubility (mg/ml) | 5.55E-05 |
| Ali solubility (mol/l) | 1.56E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 2.12E-05 |
| Silicos-it solubility (mol/l) | 5.94E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| Lipinski number of violations | 0 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.919 |
| Logd | 4.762 |
| Logp | 5.831 |
| F (20%) | 0.055 |
| F (30%) | 0.188 |
| Mdck | 1.28E-05 |
| Ppb | 0.9923 |
| Vdss | 0.787 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.876 |
| Cyp1a2-sub | 0.859 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.182 |
| Cl | 7.489 |
| T12 | 0.112 |
| H-ht | 0.215 |
| Dili | 0.949 |
| Roa | 0.072 |
| Fdamdd | 0.876 |
| Skinsen | 0.512 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.817 |
| Bcf | 2.708 |
| Igc50 | 5.115 |
| Lc50 | 5.779 |
| Lc50dm | 4.991 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.595 |
| Nr-aromatase | 0.873 |
| Nr-er | 0.597 |
| Nr-er-lbd | 0.076 |
| Nr-ppar-gamma | 0.39 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.843 |
| Sr-mmp | 0.64 |
| Sr-p53 | 0.792 |
| Vol | 368.435 |
| Dense | 0.967 |
| Flex | 17 |
| Nstereo | 0.412 |
| 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 | 0.365 |
| Fsp3 | 2.744 |
| Mce-18 | 0.4 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.823 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |