| General Information | |
|---|---|
| ZINC ID | ZINC000036479223 |
| Molecular Weight (Da) | 458 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2 |
| Molecular Formula | C25N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.379 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 4.301 |
| Activity (Ki) in nM | 10.9648 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.368 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.03 |
| Xlogp3 | 3.95 |
| Wlogp | 4.18 |
| Mlogp | 3.85 |
| Silicos-it log p | 2.98 |
| Consensus log p | 3.8 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 0.00414 |
| Esol solubility (mol/l) | 0.00000904 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 0.00331 |
| Ali solubility (mol/l) | 0.00000723 |
| Ali class | Moderately |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 0.00291 |
| Silicos-it solubility (mol/l) | 0.00000637 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 2 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.783 |
| Logd | 3.682 |
| Logp | 4.14 |
| F (20%) | 0.038 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 57.25% |
| Vdss | 1.828 |
| Fu | 46.66% |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.725 |
| Cyp2c19-inh | 0.278 |
| Cyp2c19-sub | 0.807 |
| Cl | 4.607 |
| T12 | 0.094 |
| H-ht | 0.979 |
| Dili | 0.778 |
| Roa | 0.58 |
| Fdamdd | 0.915 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.287 |
| Bcf | 1.171 |
| Igc50 | 4.043 |
| Lc50 | 4.973 |
| Lc50dm | 3.984 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.091 |
| Nr-aromatase | 0.4 |
| Nr-er | 0.162 |
| Nr-er-lbd | 0.802 |
| Nr-ppar-gamma | 0.204 |
| Sr-are | 0.571 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.639 |
| Sr-mmp | 0.096 |
| Sr-p53 | 0.708 |
| Vol | 462.861 |
| Dense | 0.988 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.696 |
| Synth | 2.762 |
| Fsp3 | 0.64 |
| Mce-18 | 76.39 |
| Natural product-likeness | -0.993 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |