| General Information | |
|---|---|
| ZINC ID | ZINC000082158639 |
| Molecular Weight (Da) | 488 |
| SMILES | COCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 |
| Molecular Formula | C25N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.312 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 4.079 |
| Activity (Ki) in nM | 812.831 |
| Polar Surface Area (PSA) | 100.92 |
| 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 | 0.80798411 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.14 |
| Xlogp3 | 3.56 |
| Wlogp | 5.09 |
| Mlogp | 2.24 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.78 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 0.00707 |
| Esol solubility (mol/l) | 0.0000145 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 0.00211 |
| Ali solubility (mol/l) | 0.00000432 |
| Ali class | Moderately |
| Silicos-it logsw | -7.18 |
| Silicos-it solubility (mg/ml) | 0.0000321 |
| Silicos-it solubility (mol/l) | 6.58E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.75 |
| 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 | 3 |
| Synthetic accessibility | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.474 |
| Logd | 3.022 |
| Logp | 3.137 |
| F (20%) | 0.366 |
| F (30%) | 0.064 |
| Mdck | - |
| Ppb | 92.78% |
| Vdss | 0.853 |
| Fu | 7.23% |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.444 |
| Cyp2c19-inh | 0.664 |
| Cyp2c19-sub | 0.674 |
| Cl | 2.741 |
| T12 | 0.03 |
| H-ht | 0.675 |
| Dili | 0.979 |
| Roa | 0.043 |
| Fdamdd | 0.95 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.142 |
| Bcf | 0.675 |
| Igc50 | 3.032 |
| Lc50 | 3.374 |
| Lc50dm | 4.061 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.116 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.485 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.733 |
| Sr-p53 | 0.017 |
| 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 | 0.443 |
| Synth | 2.837 |
| Fsp3 | 0.52 |
| Mce-18 | 58.842 |
| Natural product-likeness | -1.496 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |