| General Information | |
|---|---|
| ZINC ID | ZINC000028954326 |
| Molecular Weight (Da) | 372 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2cccc(N(C)C)c2)n1CC1CC1 |
| Molecular Formula | C21N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.954 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.943 |
| Activity (Ki) in nM | 16.982 |
| Polar Surface Area (PSA) | 65.84 |
| 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 | 1.03702259 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.36 |
| Xlogp3 | 5.09 |
| Wlogp | 4.31 |
| Mlogp | 3.19 |
| Silicos-it log p | 5.62 |
| Consensus log p | 4.51 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 2.01E-03 |
| Esol solubility (mol/l) | 5.40E-06 |
| Esol class | Moderately |
| Ali log s | -6.22 |
| Ali solubility (mg/ml) | 2.26E-04 |
| Ali solubility (mol/l) | 6.09E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.64 |
| Silicos-it solubility (mg/ml) | 8.43E-04 |
| Silicos-it solubility (mol/l) | 2.27E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.76 |
| Logd | 4.197 |
| Logp | 5.112 |
| F (20%) | 0.012 |
| F (30%) | 0.89 |
| Mdck | 1.31E-05 |
| Ppb | 0.9861 |
| Vdss | 1.115 |
| Fu | 0.0221 |
| Cyp1a2-inh | 0.761 |
| Cyp1a2-sub | 0.939 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.828 |
| Cl | 3.23 |
| T12 | 0.103 |
| H-ht | 0.2 |
| Dili | 0.414 |
| Roa | 0.073 |
| Fdamdd | 0.687 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.76 |
| Bcf | 2.692 |
| Igc50 | 3.837 |
| Lc50 | 5.436 |
| Lc50dm | 4.753 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.672 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.714 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.465 |
| Sr-are | 0.639 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.113 |
| Sr-mmp | 0.912 |
| Sr-p53 | 0.157 |
| Vol | 390.574 |
| Dense | 0.95 |
| Flex | 16 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.8 |
| Fsp3 | 2.7 |
| Mce-18 | 0.524 |
| Natural product-likeness | 45.938 |
| Alarm nmr | -1.652 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |