| General Information | |
|---|---|
| ZINC ID | ZINC000029054241 |
| Molecular Weight (Da) | 420 |
| SMILES | CCCCCn1cc(C(=O)c2ccc3ccccc3c2)c2ccc(S(C)(=O)=O)cc21 |
| Molecular Formula | C25N1O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.177 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.725 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 64.52 |
| 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 | 1.06007003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.67 |
| Xlogp3 | 5.56 |
| Wlogp | 6.7 |
| Mlogp | 3.6 |
| Silicos-it log p | 5.35 |
| Consensus log p | 4.98 |
| Esol log s | -5.95 |
| Esol solubility (mg/ml) | 0.00047 |
| Esol solubility (mol/l) | 0.00000112 |
| Esol class | Moderately |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 0.0000885 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.82 |
| Silicos-it solubility (mg/ml) | 0.00000063 |
| Silicos-it solubility (mol/l) | 1.51E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.594 |
| Logd | 4.276 |
| Logp | 5.552 |
| F (20%) | 0.02 |
| F (30%) | 0.867 |
| Mdck | - |
| Ppb | 98.38% |
| Vdss | 0.635 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.6 |
| Cyp1a2-sub | 0.272 |
| Cyp2c19-inh | 0.714 |
| Cyp2c19-sub | 0.065 |
| Cl | 1.261 |
| T12 | 0.016 |
| H-ht | 0.81 |
| Dili | 0.984 |
| Roa | 0.117 |
| Fdamdd | 0.94 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.162 |
| Bcf | 1.404 |
| Igc50 | 5.098 |
| Lc50 | 5.427 |
| Lc50dm | 5.442 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.815 |
| Nr-aromatase | 0.336 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.806 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.862 |
| Sr-p53 | 0.022 |
| Vol | 436.242 |
| Dense | 0.961 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.289 |
| Synth | 2.238 |
| Fsp3 | 0.24 |
| Mce-18 | 24 |
| Natural product-likeness | -1.154 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |