| General Information | |
|---|---|
| ZINC ID | ZINC000169311175 |
| Molecular Weight (Da) | 365 |
| SMILES | CCCn1c(C)c(C(=O)c2cc3ccsc3n2CCC)c2ccccc21 |
| Molecular Formula | C22N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.658 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.636 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 55.17 |
| 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 | 1.06489574 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.6 |
| Xlogp3 | 5.82 |
| Wlogp | 6.02 |
| Mlogp | 3.49 |
| Silicos-it log p | 6.11 |
| Consensus log p | 5.01 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 5.10E-04 |
| Esol solubility (mol/l) | 1.40E-06 |
| Esol class | Moderately |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 6.49E-05 |
| Ali solubility (mol/l) | 1.78E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.99 |
| Silicos-it solubility (mg/ml) | 3.77E-05 |
| Silicos-it solubility (mol/l) | 1.04E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.962 |
| Logd | 4.637 |
| Logp | 6.073 |
| F (20%) | 0.057 |
| F (30%) | 0.618 |
| Mdck | 1.21E-05 |
| Ppb | 0.9821 |
| Vdss | 1.107 |
| Fu | 0.0113 |
| Cyp1a2-inh | 0.888 |
| Cyp1a2-sub | 0.707 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.084 |
| Cl | 7.543 |
| T12 | 0.01 |
| H-ht | 0.042 |
| Dili | 0.843 |
| Roa | 0.025 |
| Fdamdd | 0.954 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.481 |
| Respiratory | 0.08 |
| Bcf | 2.144 |
| Igc50 | 5.242 |
| Lc50 | 6.902 |
| Lc50dm | 6.277 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.856 |
| Nr-er-lbd | 0.627 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.107 |
| Sr-hse | 0.275 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.836 |
| Vol | 383.043 |
| Dense | 0.951 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.384 |
| Fsp3 | 2.615 |
| Mce-18 | 0.318 |
| Natural product-likeness | 22 |
| Alarm nmr | -0.956 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |