| General Information | |
|---|---|
| ZINC ID | ZINC000028954328 |
| Molecular Weight (Da) | 343 |
| SMILES | Cc1cccc(C(=O)/N=c2sc(C(C)(C)C)c(C)n2CC2CC2)c1 |
| Molecular Formula | C20N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.567 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 6.267 |
| Activity (Ki) in nM | 21.878 |
| 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 | 1.1633079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.2 |
| Xlogp3 | 5.33 |
| Wlogp | 4.55 |
| Mlogp | 4.36 |
| Silicos-it log p | 6.44 |
| Consensus log p | 4.98 |
| Esol log s | -5.33 |
| Esol solubility (mg/ml) | 1.60E-03 |
| Esol solubility (mol/l) | 4.67E-06 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 1.37E-04 |
| Ali solubility (mol/l) | 4.01E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.94 |
| Silicos-it solubility (mg/ml) | 3.92E-04 |
| Silicos-it solubility (mol/l) | 1.15E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.826 |
| Logd | 4.562 |
| Logp | 5.219 |
| F (20%) | 0.35 |
| F (30%) | 0.935 |
| Mdck | 1.26E-05 |
| Ppb | 0.9903 |
| Vdss | 1.048 |
| Fu | 0.0228 |
| Cyp1a2-inh | 0.516 |
| Cyp1a2-sub | 0.945 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.751 |
| Cl | 2.373 |
| T12 | 0.082 |
| H-ht | 0.255 |
| Dili | 0.398 |
| Roa | 0.037 |
| Fdamdd | 0.594 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.447 |
| Bcf | 2.758 |
| Igc50 | 4.005 |
| Lc50 | 5.351 |
| Lc50dm | 4.744 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.047 |
| Nr-aromatase | 0.392 |
| Nr-er | 0.285 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.196 |
| Sr-are | 0.281 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.059 |
| Sr-mmp | 0.821 |
| Sr-p53 | 0.003 |
| Vol | 362.281 |
| Dense | 0.945 |
| 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 | 0.802 |
| Fsp3 | 2.58 |
| Mce-18 | 0.5 |
| Natural product-likeness | 44 |
| Alarm nmr | -1.621 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |