| General Information | |
|---|---|
| ZINC ID | ZINC000001823282 |
| Molecular Weight (Da) | 445 |
| SMILES | CCCCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2 |
| Molecular Formula | C28N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.166 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 8.085 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 60.19 |
| 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 | 1.26693689 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.53 |
| Xlogp3 | 7.29 |
| Wlogp | 6.41 |
| Mlogp | 5.45 |
| Silicos-it log p | 7.17 |
| Consensus log p | 6.17 |
| Esol log s | -7.14 |
| Esol solubility (mg/ml) | 3.19E-05 |
| Esol solubility (mol/l) | 7.18E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 1.85E-06 |
| Ali solubility (mol/l) | 4.17E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.82 |
| Silicos-it solubility (mg/ml) | 6.75E-08 |
| Silicos-it solubility (mol/l) | 1.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.84 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.113 |
| Logd | 4.927 |
| Logp | 7.195 |
| F (20%) | 0.968 |
| F (30%) | 0.718 |
| Mdck | 1.07E-05 |
| Ppb | 1.004 |
| Vdss | 1.096 |
| Fu | 0.0074 |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.278 |
| Cyp2c19-inh | 0.708 |
| Cyp2c19-sub | 0.061 |
| Cl | 5.46 |
| T12 | 0.016 |
| H-ht | 0.481 |
| Dili | 0.258 |
| Roa | 0.044 |
| Fdamdd | 0.831 |
| Skinsen | 0.432 |
| Ec | 0.003 |
| Ei | 0.101 |
| Respiratory | 0.637 |
| Bcf | 2.056 |
| Igc50 | 5.269 |
| Lc50 | 6.508 |
| Lc50dm | 5.85 |
| Nr-ar | 0.058 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.525 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.506 |
| Nr-er-lbd | 0.1 |
| Nr-ppar-gamma | 0.891 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.893 |
| Vol | 475.626 |
| Dense | 0.934 |
| Flex | 28 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.24 |
| Fsp3 | 2.95 |
| Mce-18 | 0.429 |
| Natural product-likeness | 85.8 |
| Alarm nmr | -1.059 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |