| General Information | |
|---|---|
| ZINC ID | ZINC000058583998 |
| Molecular Weight (Da) | 533 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(S(=O)(=O)c3ccccc3)ccc21 |
| Molecular Formula | C31N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.404 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 6.355 |
| Activity (Ki) in nM | 66.069 |
| Polar Surface Area (PSA) | 93.62 |
| 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 | 0.86850827 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.11 |
| Xlogp3 | 6.44 |
| Wlogp | 6.8 |
| Mlogp | 4.16 |
| Silicos-it log p | 5.32 |
| Consensus log p | 5.37 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 6.44E-05 |
| Esol solubility (mol/l) | 1.21E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.2 |
| Ali solubility (mg/ml) | 3.36E-06 |
| Ali solubility (mol/l) | 6.31E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.08 |
| Silicos-it solubility (mg/ml) | 4.43E-07 |
| Silicos-it solubility (mol/l) | 8.32E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.072 |
| Logd | 4.339 |
| Logp | 5.825 |
| F (20%) | 0.002 |
| F (30%) | 0.106 |
| Mdck | 3.08E-05 |
| Ppb | 0.9701 |
| Vdss | 0.317 |
| Fu | 0.0122 |
| Cyp1a2-inh | 0.08 |
| Cyp1a2-sub | 0.133 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.148 |
| Cl | 1.327 |
| T12 | 0.004 |
| H-ht | 0.82 |
| Dili | 0.977 |
| Roa | 0.278 |
| Fdamdd | 0.889 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.023 |
| Bcf | 0.79 |
| Igc50 | 4.758 |
| Lc50 | 4.863 |
| Lc50dm | 5.508 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.217 |
| Nr-aromatase | 0.038 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.772 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.016 |
| Vol | 545.329 |
| Dense | 0.976 |
| Flex | 33 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.376 |
| Fsp3 | 3.758 |
| Mce-18 | 0.484 |
| Natural product-likeness | 85.217 |
| Alarm nmr | -1.24 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |