| General Information | |
|---|---|
| ZINC ID | ZINC000082152416 |
| Molecular Weight (Da) | 473 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCCC3)C2)CC1 |
| Molecular Formula | C25N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.828 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 3.543 |
| Activity (Ki) in nM | 21.8776 |
| Polar Surface Area (PSA) | 74.24 |
| 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 | 0.487 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.25 |
| Xlogp3 | 3.5 |
| Wlogp | 3.64 |
| Mlogp | 3.45 |
| Silicos-it log p | 1.75 |
| Consensus log p | 3.32 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00672 |
| Esol solubility (mol/l) | 0.0000142 |
| Esol class | Moderately |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 0.00856 |
| Ali solubility (mol/l) | 0.0000181 |
| Ali class | Moderately |
| Silicos-it logsw | -4.5 |
| Silicos-it solubility (mg/ml) | 0.0149 |
| Silicos-it solubility (mol/l) | 0.0000316 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.433 |
| Logd | 3.839 |
| Logp | 4.194 |
| F (20%) | 0.026 |
| F (30%) | 0.976 |
| Mdck | - |
| Ppb | 65.55% |
| Vdss | 2.133 |
| Fu | 14.21% |
| Cyp1a2-inh | 0.063 |
| Cyp1a2-sub | 0.9 |
| Cyp2c19-inh | 0.215 |
| Cyp2c19-sub | 0.936 |
| Cl | 6.161 |
| T12 | 0.219 |
| H-ht | 0.984 |
| Dili | 0.959 |
| Roa | 0.126 |
| Fdamdd | 0.924 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.47 |
| Bcf | 1.36 |
| Igc50 | 3.969 |
| Lc50 | 5.038 |
| Lc50dm | 3.719 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.454 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.168 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.492 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.978 |
| Sr-mmp | 0.648 |
| Sr-p53 | 0.905 |
| Vol | 473.858 |
| Dense | 0.997 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.684 |
| Synth | 2.804 |
| Fsp3 | 0.64 |
| Mce-18 | 79.024 |
| Natural product-likeness | -0.975 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |