| General Information | |
|---|---|
| ZINC ID | ZINC000036479035 |
| Molecular Weight (Da) | 474 |
| SMILES | CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@@H]1CCOC1)CC2 |
| Molecular Formula | C25N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.101 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 3.201 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 80.23 |
| 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 | 0.44869214 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.95 |
| Xlogp3 | 3.26 |
| Wlogp | 3.42 |
| Mlogp | 3.05 |
| Silicos-it log p | 2.73 |
| Consensus log p | 3.28 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 0.0109 |
| Esol solubility (mol/l) | 0.0000231 |
| Esol class | Moderately |
| Ali log s | -4.62 |
| Ali solubility (mg/ml) | 0.0114 |
| Ali solubility (mol/l) | 0.000024 |
| Ali class | Moderately |
| Silicos-it logsw | -5.05 |
| Silicos-it solubility (mg/ml) | 0.00426 |
| Silicos-it solubility (mol/l) | 0.00000899 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| 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 | 4.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.629 |
| Logd | 3.105 |
| Logp | 3.712 |
| F (20%) | 0.387 |
| F (30%) | 0.036 |
| Mdck | - |
| Ppb | 48.10% |
| Vdss | 1.821 |
| Fu | 51.84% |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.222 |
| Cyp2c19-inh | 0.143 |
| Cyp2c19-sub | 0.835 |
| Cl | 4.739 |
| T12 | 0.183 |
| H-ht | 0.988 |
| Dili | 0.706 |
| Roa | 0.326 |
| Fdamdd | 0.962 |
| Skinsen | 0.104 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.271 |
| Bcf | 1.099 |
| Igc50 | 3.572 |
| Lc50 | 4.118 |
| Lc50dm | 3.716 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.114 |
| Nr-aromatase | 0.237 |
| Nr-er | 0.229 |
| Nr-er-lbd | 0.681 |
| Nr-ppar-gamma | 0.118 |
| Sr-are | 0.56 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.163 |
| Sr-mmp | 0.1 |
| Sr-p53 | 0.746 |
| Vol | 471.652 |
| Dense | 1.003 |
| Flex | 0.207 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.667 |
| Synth | 3.375 |
| Fsp3 | 0.64 |
| Mce-18 | 103.976 |
| Natural product-likeness | -0.885 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |