| General Information | |
|---|---|
| ZINC ID | ZINC000072124660 |
| Molecular Weight (Da) | 420 |
| SMILES | N#C/C(=Cc1cn(CCN2CCCCC2)c2ccccc12)S(=O)(=O)c1ccccc1 |
| Molecular Formula | C24N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.377 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.311 |
| Activity (Ki) in nM | 7.586 |
| Polar Surface Area (PSA) | 74.48 |
| 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 | 0.94041281 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.73 |
| Xlogp3 | 3.97 |
| Wlogp | 5.06 |
| Mlogp | 2.67 |
| Silicos-it log p | 3.47 |
| Consensus log p | 3.78 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 5.09E-03 |
| Esol solubility (mol/l) | 1.21E-05 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 2.44E-03 |
| Ali solubility (mol/l) | 5.82E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 1.28E-04 |
| Silicos-it solubility (mol/l) | 3.05E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.047 |
| Logd | 3.905 |
| Logp | 4.234 |
| F (20%) | 0.003 |
| F (30%) | 0.109 |
| Mdck | 2.05E-05 |
| Ppb | 0.9569 |
| Vdss | 0.966 |
| Fu | 0.0434 |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.822 |
| Cyp2c19-sub | 0.896 |
| Cl | 5.817 |
| T12 | 0.027 |
| H-ht | 0.942 |
| Dili | 0.989 |
| Roa | 0.29 |
| Fdamdd | 0.928 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.729 |
| Bcf | 0.416 |
| Igc50 | 3.386 |
| Lc50 | 3.851 |
| Lc50dm | 4.747 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.762 |
| Nr-ahr | 0.302 |
| Nr-aromatase | 0.417 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.122 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.061 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.059 |
| Sr-p53 | 0.419 |
| Vol | 432.149 |
| Dense | 0.97 |
| Flex | 26 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 4 |
| Synth | 0.553 |
| Fsp3 | 2.44 |
| Mce-18 | 0.292 |
| Natural product-likeness | 51.097 |
| Alarm nmr | -1.525 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |