| General Information | |
|---|---|
| ZINC ID | ZINC000029047920 |
| Molecular Weight (Da) | 428 |
| SMILES | Cc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 |
| Molecular Formula | C23N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.392 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 3.967 |
| Activity (Ki) in nM | 1.288 |
| 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 | 0.84190094 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.44 |
| Xlogp3 | 3.8 |
| Wlogp | 5.38 |
| Mlogp | 2.73 |
| Silicos-it log p | 3.96 |
| Consensus log p | 3.86 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 5.08E-03 |
| Esol solubility (mol/l) | 1.19E-05 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 2.54E-03 |
| Ali solubility (mol/l) | 5.94E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.95 |
| Silicos-it solubility (mg/ml) | 4.76E-05 |
| Silicos-it solubility (mol/l) | 1.11E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| 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 | 2 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.355 |
| Logd | 3.02 |
| Logp | 3.124 |
| F (20%) | 0.004 |
| F (30%) | 0.014 |
| Mdck | 2.79E-05 |
| Ppb | 0.8914 |
| Vdss | 0.791 |
| Fu | 0.098 |
| Cyp1a2-inh | 0.084 |
| Cyp1a2-sub | 0.499 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.602 |
| Cl | 1.88 |
| T12 | 0.063 |
| H-ht | 0.819 |
| Dili | 0.974 |
| Roa | 0.068 |
| Fdamdd | 0.958 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.339 |
| Bcf | 0.423 |
| Igc50 | 3.39 |
| Lc50 | 3.177 |
| Lc50dm | 4.003 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.09 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.405 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.696 |
| Sr-p53 | 0.005 |
| Vol | 431.553 |
| Dense | 0.99 |
| 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 | 0.621 |
| Fsp3 | 2.742 |
| Mce-18 | 0.478 |
| Natural product-likeness | 59.647 |
| Alarm nmr | -1.325 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |