| General Information | |
|---|---|
| ZINC ID | ZINC000082158641 |
| Molecular Weight (Da) | 488 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(OCCCO)c3)ccc2n1CC1CCOCC1 |
| Molecular Formula | C25N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.426 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 3.733 |
| Activity (Ki) in nM | 3630.78 |
| Polar Surface Area (PSA) | 111.92 |
| 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 | 0.89695119 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.74 |
| Xlogp3 | 3.38 |
| Wlogp | 4.83 |
| Mlogp | 2.24 |
| Silicos-it log p | 3.7 |
| Consensus log p | 3.58 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 0.00918 |
| Esol solubility (mol/l) | 0.0000188 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 0.0019 |
| Ali solubility (mol/l) | 0.0000039 |
| Ali class | Moderately |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000637 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.592 |
| Logd | 2.821 |
| Logp | 2.907 |
| F (20%) | 0.059 |
| F (30%) | 0.018 |
| Mdck | - |
| Ppb | 87.88% |
| Vdss | 1.004 |
| Fu | 18.98% |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.146 |
| Cyp2c19-inh | 0.614 |
| Cyp2c19-sub | 0.459 |
| Cl | 2.829 |
| T12 | 0.039 |
| H-ht | 0.777 |
| Dili | 0.981 |
| Roa | 0.025 |
| Fdamdd | 0.96 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.118 |
| Bcf | 0.564 |
| Igc50 | 2.739 |
| Lc50 | 3.139 |
| Lc50dm | 3.953 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.175 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.485 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.777 |
| Sr-p53 | 0.02 |
| Vol | 483.725 |
| Dense | 1.007 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.483 |
| Synth | 2.859 |
| Fsp3 | 0.52 |
| Mce-18 | 58.842 |
| Natural product-likeness | -1.182 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |