| General Information | |
|---|---|
| ZINC ID | ZINC000029048144 |
| Molecular Weight (Da) | 414 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3ccncc3)ccc2n1CC1CCOCC1 |
| Molecular Formula | C22N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.492 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.685 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 82.46 |
| 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 | 0.78927511 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.28 |
| Xlogp3 | 3.4 |
| Wlogp | 5.07 |
| Mlogp | 2.52 |
| Silicos-it log p | 3.43 |
| Consensus log p | 3.54 |
| Esol log s | -4.6 |
| Esol solubility (mg/ml) | 1.04E-02 |
| Esol solubility (mol/l) | 2.52E-05 |
| Esol class | Moderately |
| Ali log s | -4.81 |
| Ali solubility (mg/ml) | 6.39E-03 |
| Ali solubility (mol/l) | 1.55E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 1.09E-04 |
| Silicos-it solubility (mol/l) | 2.64E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.41 |
| 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 | -3.437 |
| Logd | 2.838 |
| Logp | 2.841 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | 2.38E-05 |
| Ppb | 0.8995 |
| Vdss | 1.085 |
| Fu | 0.121 |
| Cyp1a2-inh | 0.22 |
| Cyp1a2-sub | 0.365 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.58 |
| Cl | 2.171 |
| T12 | 0.08 |
| H-ht | 0.722 |
| Dili | 0.981 |
| Roa | 0.066 |
| Fdamdd | 0.953 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.108 |
| Bcf | 0.489 |
| Igc50 | 3.066 |
| Lc50 | 3.179 |
| Lc50dm | 3.984 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.265 |
| Nr-aromatase | 0.976 |
| Nr-er | 0.318 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.007 |
| Vol | 414.257 |
| Dense | 0.997 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.647 |
| Fsp3 | 2.624 |
| Mce-18 | 0.455 |
| Natural product-likeness | 57.812 |
| Alarm nmr | -1.435 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |