| General Information | |
|---|---|
| ZINC ID | ZINC000045257983 |
| Molecular Weight (Da) | 344 |
| SMILES | CSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C21N1O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.499 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 4.772 |
| Activity (Ki) in nM | 38.9045 |
| Polar Surface Area (PSA) | 47.3 |
| 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 | 1.05 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.91 |
| Xlogp3 | 5.1 |
| Wlogp | 5.65 |
| Mlogp | 3.96 |
| Silicos-it log p | 5.59 |
| Consensus log p | 4.84 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 0.00345 |
| Esol solubility (mol/l) | 0.00001 |
| Esol class | Moderately |
| Ali log s | -5.84 |
| Ali solubility (mg/ml) | 0.0005 |
| Ali solubility (mol/l) | 0.00000146 |
| Ali class | Moderately |
| Silicos-it logsw | -6.61 |
| Silicos-it solubility (mg/ml) | 0.0000836 |
| Silicos-it solubility (mol/l) | 0.00000024 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.786 |
| Logd | 4.513 |
| Logp | 5.698 |
| F (20%) | 0.007 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 96.36% |
| Vdss | 1.328 |
| Fu | 3.51% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.811 |
| Cyp2c19-inh | 0.716 |
| Cyp2c19-sub | 0.662 |
| Cl | 5.244 |
| T12 | 0.027 |
| H-ht | 0.096 |
| Dili | 0.814 |
| Roa | 0.075 |
| Fdamdd | 0.827 |
| Skinsen | 0.095 |
| Ec | 0.003 |
| Ei | 0.669 |
| Respiratory | 0.914 |
| Bcf | 2.285 |
| Igc50 | 4.922 |
| Lc50 | 6.5 |
| Lc50dm | 6.611 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.319 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.622 |
| Nr-er-lbd | 0.456 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.245 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.528 |
| Sr-mmp | 0.658 |
| Sr-p53 | 0.031 |
| Vol | 371.216 |
| Dense | 0.925 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.479 |
| Synth | 2.577 |
| Fsp3 | 0.571 |
| Mce-18 | 45.818 |
| Natural product-likeness | -0.783 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |