| General Information | |
|---|---|
| ZINC ID | ZINC000299822624 |
| Molecular Weight (Da) | 376 |
| SMILES | CN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2CC2)C1 |
| Molecular Formula | C20N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.106 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.68 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 63.58 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.45476836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.29 |
| Xlogp3 | 3.26 |
| Wlogp | 3.76 |
| Mlogp | 2.85 |
| Silicos-it log p | 2.92 |
| Consensus log p | 3.22 |
| Esol log s | -4.08 |
| Esol solubility (mg/ml) | 0.0311 |
| Esol solubility (mol/l) | 0.0000828 |
| Esol class | Moderately |
| Ali log s | -4.27 |
| Ali solubility (mg/ml) | 0.0202 |
| Ali solubility (mol/l) | 0.0000538 |
| Ali class | Moderately |
| Silicos-it logsw | -4.89 |
| Silicos-it solubility (mg/ml) | 0.00478 |
| Silicos-it solubility (mol/l) | 0.0000127 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| 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 | 1 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.813 |
| Logd | 2.911 |
| Logp | 3.422 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | 1.83E-05 |
| Ppb | 0.611 |
| Vdss | 2.59 |
| Fu | 0.3861 |
| Cyp1a2-inh | 0.054 |
| Cyp1a2-sub | 0.355 |
| Cyp2c19-inh | 0.688 |
| Cyp2c19-sub | 0.935 |
| Cl | 5.168 |
| T12 | 0.108 |
| H-ht | 0.954 |
| Dili | 0.98 |
| Roa | 0.848 |
| Fdamdd | 0.937 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.894 |
| Bcf | 0.764 |
| Igc50 | 3.441 |
| Lc50 | 3.911 |
| Lc50dm | 4.035 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.028 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.086 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.073 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.028 |
| Sr-p53 | 0.008 |
| Vol | 378.784 |
| Dense | 0.991 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.806 |
| Synth | 2.764 |
| Fsp3 | 0.65 |
| Mce-18 | 61.455 |
| Natural product-likeness | -1.383 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |