| General Information | |
|---|---|
| ZINC ID | ZINC000028948295 |
| Molecular Weight (Da) | 318 |
| SMILES | CCC(=O)N1CC(C)(C)CS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C18N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.2 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 4.996 |
| Activity (Ki) in nM | 2089.296 |
| Polar Surface Area (PSA) | 57.97 |
| 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 | 0.9937998 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.56 |
| Xlogp3 | 4.85 |
| Wlogp | 4.43 |
| Mlogp | 3.7 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.25 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 4.96E-03 |
| Esol solubility (mol/l) | 1.56E-05 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 5.03E-04 |
| Ali solubility (mol/l) | 1.58E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.29 |
| Silicos-it solubility (mg/ml) | 1.62E-03 |
| Silicos-it solubility (mol/l) | 5.09E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.057 |
| Logd | 4.538 |
| Logp | 4.461 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.64E-05 |
| Ppb | 0.994 |
| Vdss | 1.117 |
| Fu | 0.0198 |
| Cyp1a2-inh | 0.415 |
| Cyp1a2-sub | 0.93 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.948 |
| Cl | 4.654 |
| T12 | 0.064 |
| H-ht | 0.618 |
| Dili | 0.641 |
| Roa | 0.076 |
| Fdamdd | 0.072 |
| Skinsen | 0.609 |
| Ec | 0.004 |
| Ei | 0.037 |
| Respiratory | 0.902 |
| Bcf | 2.226 |
| Igc50 | 3.39 |
| Lc50 | 4.474 |
| Lc50dm | 5.749 |
| Nr-ar | 0.719 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.155 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.172 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.488 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.734 |
| Sr-mmp | 0.664 |
| Sr-p53 | 0.016 |
| Vol | 338.882 |
| Dense | 0.939 |
| Flex | 14 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.801 |
| Fsp3 | 2.893 |
| Mce-18 | 0.556 |
| Natural product-likeness | 33.214 |
| Alarm nmr | -0.713 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |