| General Information | |
|---|---|
| ZINC ID | ZINC000028954318 |
| Molecular Weight (Da) | 328 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2ccccc2)n1CC1CC1 |
| Molecular Formula | C19N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.526 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 5.781 |
| Activity (Ki) in nM | 85.114 |
| Polar Surface Area (PSA) | 62.6 |
| 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 | 0.96337038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.88 |
| Xlogp3 | 4.96 |
| Wlogp | 4.24 |
| Mlogp | 3.32 |
| Silicos-it log p | 5.91 |
| Consensus log p | 4.46 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 3.10E-03 |
| Esol solubility (mol/l) | 9.44E-06 |
| Esol class | Moderately |
| Ali log s | -6.01 |
| Ali solubility (mg/ml) | 3.19E-04 |
| Ali solubility (mol/l) | 9.71E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.56 |
| Silicos-it solubility (mg/ml) | 9.01E-04 |
| Silicos-it solubility (mol/l) | 2.74E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| 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 | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.373 |
| Logd | 4.388 |
| Logp | 4.783 |
| F (20%) | 0.005 |
| F (30%) | 0.351 |
| Mdck | 1.46E-05 |
| Ppb | 0.9878 |
| Vdss | 0.804 |
| Fu | 0.0201 |
| Cyp1a2-inh | 0.717 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.605 |
| Cl | 2.26 |
| T12 | 0.087 |
| H-ht | 0.19 |
| Dili | 0.464 |
| Roa | 0.053 |
| Fdamdd | 0.653 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.445 |
| Bcf | 2.519 |
| Igc50 | 3.786 |
| Lc50 | 5.247 |
| Lc50dm | 4.627 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.073 |
| Nr-aromatase | 0.544 |
| Nr-er | 0.3 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.389 |
| Sr-are | 0.248 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.112 |
| Sr-mmp | 0.822 |
| Sr-p53 | 0.006 |
| Vol | 344.985 |
| Dense | 0.951 |
| Flex | 16 |
| Nstereo | 0.312 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.827 |
| Fsp3 | 2.487 |
| Mce-18 | 0.474 |
| Natural product-likeness | 42.071 |
| Alarm nmr | -1.432 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |