| General Information | |
|---|---|
| ZINC ID | ZINC000043078768 |
| Molecular Weight (Da) | 370 |
| SMILES | COCCS(=O)(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C18N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.431 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 1.828 |
| Activity (Ki) in nM | 21.38 |
| Polar Surface Area (PSA) | 72.81 |
| 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 | 0.25196504 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.83 |
| Ilogp | 3.2 |
| Xlogp3 | 1.76 |
| Wlogp | 2.7 |
| Mlogp | 0.98 |
| Silicos-it log p | 2.35 |
| Consensus log p | 2.2 |
| Esol log s | -2.86 |
| Esol solubility (mg/ml) | 5.10E-01 |
| Esol solubility (mol/l) | 1.38E-03 |
| Esol class | Soluble |
| Ali log s | -2.91 |
| Ali solubility (mg/ml) | 4.58E-01 |
| Ali solubility (mol/l) | 1.24E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4 |
| Silicos-it solubility (mg/ml) | 3.65E-02 |
| Silicos-it solubility (mol/l) | 9.89E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.3 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.902 |
| Logd | 2.311 |
| Logp | 2.288 |
| F (20%) | 0.585 |
| F (30%) | 0.175 |
| Mdck | 2.82E-05 |
| Ppb | 0.7343 |
| Vdss | 2.375 |
| Fu | 0.3545 |
| Cyp1a2-inh | 0.028 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.645 |
| Cyp2c19-sub | 0.707 |
| Cl | 8.078 |
| T12 | 0.671 |
| H-ht | 0.934 |
| Dili | 0.517 |
| Roa | 0.307 |
| Fdamdd | 0.898 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.837 |
| Bcf | 1.358 |
| Igc50 | 2.716 |
| Lc50 | 4.201 |
| Lc50dm | 3.97 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.072 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.069 |
| Nr-er-lbd | 0.599 |
| Nr-ppar-gamma | 0.098 |
| Sr-are | 0.521 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.45 |
| Sr-mmp | 0.025 |
| Sr-p53 | 0.423 |
| Vol | 366.812 |
| Dense | 1.007 |
| Flex | 15 |
| Nstereo | 0.533 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.739 |
| Fsp3 | 3.017 |
| Mce-18 | 0.833 |
| Natural product-likeness | 49.636 |
| Alarm nmr | -1.338 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |