| General Information | |
|---|---|
| ZINC ID | ZINC000049947031 |
| Molecular Weight (Da) | 290 |
| SMILES | CCN1CC(C)(C)CS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C17N2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.652 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 4.894 |
| Activity (Ki) in nM | 4897.788 |
| Polar Surface Area (PSA) | 40.9 |
| 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 | 1.05078721 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.32 |
| Xlogp3 | 4.96 |
| Wlogp | 4.51 |
| Mlogp | 4.02 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.32 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 4.71E-03 |
| Esol solubility (mol/l) | 1.62E-05 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 8.05E-04 |
| Ali solubility (mol/l) | 2.77E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.36 |
| Silicos-it solubility (mg/ml) | 1.27E-03 |
| Silicos-it solubility (mol/l) | 4.39E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.015 |
| Logd | 4.55 |
| Logp | 4.766 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.06E-05 |
| Ppb | 0.9951 |
| Vdss | 2.137 |
| Fu | 0.0169 |
| Cyp1a2-inh | 0.538 |
| Cyp1a2-sub | 0.95 |
| Cyp2c19-inh | 0.716 |
| Cyp2c19-sub | 0.943 |
| Cl | 6.529 |
| T12 | 0.097 |
| H-ht | 0.551 |
| Dili | 0.801 |
| Roa | 0.125 |
| Fdamdd | 0.154 |
| Skinsen | 0.444 |
| Ec | 0.015 |
| Ei | 0.354 |
| Respiratory | 0.949 |
| Bcf | 2.646 |
| Igc50 | 4.05 |
| Lc50 | 5.08 |
| Lc50dm | 6.163 |
| Nr-ar | 0.558 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.225 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.306 |
| Nr-er-lbd | 0.148 |
| Nr-ppar-gamma | 0.05 |
| Sr-are | 0.213 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.823 |
| Sr-mmp | 0.616 |
| Sr-p53 | 0.01 |
| Vol | 315.432 |
| Dense | 0.92 |
| Flex | 13 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.787 |
| Fsp3 | 2.889 |
| Mce-18 | 0.588 |
| Natural product-likeness | 31.111 |
| Alarm nmr | -0.576 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |