| General Information | |
|---|---|
| ZINC ID | ZINC000029046685 |
| Molecular Weight (Da) | 349 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C(C)C)n2CC1CCCCC1 |
| Molecular Formula | C19N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.729 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 4.96 |
| Activity (Ki) in nM | 1.585 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.6476472 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.25 |
| Xlogp3 | 4.51 |
| Wlogp | 5.61 |
| Mlogp | 3.45 |
| Silicos-it log p | 3.71 |
| Consensus log p | 4.11 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 5.66E-03 |
| Esol solubility (mol/l) | 1.62E-05 |
| Esol class | Moderately |
| Ali log s | -5.5 |
| Ali solubility (mg/ml) | 1.11E-03 |
| Ali solubility (mol/l) | 3.17E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 1.30E-03 |
| Silicos-it solubility (mol/l) | 3.73E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.321 |
| Logd | 3.708 |
| Logp | 4.438 |
| F (20%) | 0.734 |
| F (30%) | 0.919 |
| Mdck | 2.43E-05 |
| Ppb | 0.9284 |
| Vdss | 0.859 |
| Fu | 0.0665 |
| Cyp1a2-inh | 0.297 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.816 |
| Cl | 2.382 |
| T12 | 0.034 |
| H-ht | 0.832 |
| Dili | 0.922 |
| Roa | 0.105 |
| Fdamdd | 0.924 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.886 |
| Bcf | 1.944 |
| Igc50 | 4.712 |
| Lc50 | 5.456 |
| Lc50dm | 5.161 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.767 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.304 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.488 |
| Sr-mmp | 0.412 |
| Sr-p53 | 0.106 |
| Vol | 359.048 |
| Dense | 0.97 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.797 |
| Fsp3 | 2.351 |
| Mce-18 | 0.632 |
| Natural product-likeness | 45.355 |
| Alarm nmr | -1.65 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |