| General Information | |
|---|---|
| ZINC ID | ZINC000029046302 |
| Molecular Weight (Da) | 450 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)Cc3ccc(C#N)cc3)ccc2n1CC1CCCCC1 |
| Molecular Formula | C26N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.674 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 6.49 |
| Activity (Ki) in nM | 0.501 |
| Polar Surface Area (PSA) | 84.13 |
| 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 | 0.97713303 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.63 |
| Xlogp3 | 5.9 |
| Wlogp | 6.69 |
| Mlogp | 3.83 |
| Silicos-it log p | 5.09 |
| Consensus log p | 5.03 |
| Esol log s | -6.3 |
| Esol solubility (mg/ml) | 2.28E-04 |
| Esol solubility (mol/l) | 5.06E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 1.63E-05 |
| Ali solubility (mol/l) | 3.63E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 5.09E-06 |
| Silicos-it solubility (mol/l) | 1.13E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.536 |
| Logd | 4.036 |
| Logp | 5.484 |
| F (20%) | 0.011 |
| F (30%) | 0.051 |
| Mdck | 2.01E-05 |
| Ppb | 0.9779 |
| Vdss | 0.717 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.109 |
| Cyp1a2-sub | 0.617 |
| Cyp2c19-inh | 0.789 |
| Cyp2c19-sub | 0.153 |
| Cl | 4.32 |
| T12 | 0.028 |
| H-ht | 0.719 |
| Dili | 0.932 |
| Roa | 0.312 |
| Fdamdd | 0.948 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.949 |
| Bcf | 2.019 |
| Igc50 | 5.106 |
| Lc50 | 6.266 |
| Lc50dm | 5.74 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.507 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.544 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.325 |
| Vol | 469.378 |
| Dense | 0.957 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.496 |
| Fsp3 | 2.539 |
| Mce-18 | 0.462 |
| Natural product-likeness | 60.211 |
| Alarm nmr | -1.699 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |