| General Information | |
|---|---|
| ZINC ID | ZINC000082157066 |
| Molecular Weight (Da) | 489 |
| SMILES | CCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 |
| Molecular Formula | C25N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.742 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 2.125 |
| Activity (Ki) in nM | 426.579 |
| Polar Surface Area (PSA) | 92.26 |
| 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 | 0.5137673 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.86 |
| Xlogp3 | 2.82 |
| Wlogp | 2.92 |
| Mlogp | 2.66 |
| Silicos-it log p | 1.79 |
| Consensus log p | 2.81 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 0.0175 |
| Esol solubility (mol/l) | 0.0000358 |
| Esol class | Moderately |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 0.0188 |
| Ali solubility (mol/l) | 0.0000385 |
| Ali class | Moderately |
| Silicos-it logsw | -4.96 |
| Silicos-it solubility (mg/ml) | 0.00541 |
| Silicos-it solubility (mol/l) | 0.0000111 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.498 |
| Logd | 3.007 |
| Logp | 3.628 |
| F (20%) | 0.344 |
| F (30%) | 0.05 |
| Mdck | - |
| Ppb | 44.93% |
| Vdss | 1.895 |
| Fu | 51.81% |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.147 |
| Cyp2c19-sub | 0.596 |
| Cl | 5.62 |
| T12 | 0.12 |
| H-ht | 0.993 |
| Dili | 0.969 |
| Roa | 0.07 |
| Fdamdd | 0.934 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.138 |
| Bcf | 0.985 |
| Igc50 | 2.562 |
| Lc50 | 3.487 |
| Lc50dm | 3.728 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.141 |
| Nr-aromatase | 0.643 |
| Nr-er | 0.149 |
| Nr-er-lbd | 0.245 |
| Nr-ppar-gamma | 0.247 |
| Sr-are | 0.47 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.108 |
| Sr-mmp | 0.136 |
| Sr-p53 | 0.243 |
| Vol | 482.648 |
| Dense | 1.012 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.7 |
| Synth | 2.973 |
| Fsp3 | 0.64 |
| Mce-18 | 76.39 |
| Natural product-likeness | -1.036 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |