| General Information | |
|---|---|
| ZINC ID | ZINC000028955301 |
| Molecular Weight (Da) | 418 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)C(C)C)ccc31)CN(C1CCCC1)C2 |
| Molecular Formula | C22N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.99 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.61 |
| Activity (Ki) in nM | 107.152 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.42766651 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.92 |
| Xlogp3 | 3.01 |
| Wlogp | 3.97 |
| Mlogp | 3.21 |
| Silicos-it log p | 2.38 |
| Consensus log p | 3.3 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 0.029 |
| Esol solubility (mol/l) | 0.0000694 |
| Esol class | Moderately |
| Ali log s | -4.17 |
| Ali solubility (mg/ml) | 0.0285 |
| Ali solubility (mol/l) | 0.0000683 |
| Ali class | Moderately |
| Silicos-it logsw | -4.62 |
| Silicos-it solubility (mg/ml) | 0.00997 |
| Silicos-it solubility (mol/l) | 0.0000239 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.71 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.688 |
| Logd | 2.911 |
| Logp | 3.133 |
| F (20%) | 0.009 |
| F (30%) | 0.178 |
| Mdck | 3.01E-05 |
| Ppb | 0.5287 |
| Vdss | 1.874 |
| Fu | 0.602 |
| Cyp1a2-inh | 0.059 |
| Cyp1a2-sub | 0.222 |
| Cyp2c19-inh | 0.14 |
| Cyp2c19-sub | 0.934 |
| Cl | 5.009 |
| T12 | 0.563 |
| H-ht | 0.958 |
| Dili | 0.752 |
| Roa | 0.087 |
| Fdamdd | 0.943 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.668 |
| Bcf | 1.241 |
| Igc50 | 3.802 |
| Lc50 | 5.112 |
| Lc50dm | 4.45 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.109 |
| Nr-aromatase | 0.935 |
| Nr-er | 0.121 |
| Nr-er-lbd | 0.738 |
| Nr-ppar-gamma | 0.136 |
| Sr-are | 0.502 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.148 |
| Sr-mmp | 0.311 |
| Sr-p53 | 0.791 |
| Vol | 419.53 |
| Dense | 0.994 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.746 |
| Synth | 2.874 |
| Fsp3 | 0.591 |
| Mce-18 | 62.4 |
| Natural product-likeness | -1.067 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |