| General Information | |
|---|---|
| ZINC ID | ZINC000014975765 |
| Molecular Weight (Da) | 418 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(S(C)(=O)=O)ccc23)C1(C)C |
| Molecular Formula | C23N1O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.819 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.461 |
| Activity (Ki) in nM | 1258.93 |
| Polar Surface Area (PSA) | 73.75 |
| 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 | 0.75890231 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.5 |
| Xlogp3 | 3.57 |
| Wlogp | 5.42 |
| Mlogp | 2.75 |
| Silicos-it log p | 4.26 |
| Consensus log p | 3.9 |
| Esol log s | -4.58 |
| Esol solubility (mg/ml) | 0.011 |
| Esol solubility (mol/l) | 0.0000264 |
| Esol class | Moderately |
| Ali log s | -4.8 |
| Ali solubility (mg/ml) | 0.00655 |
| Ali solubility (mol/l) | 0.0000157 |
| Ali class | Moderately |
| Silicos-it logsw | -6.05 |
| Silicos-it solubility (mg/ml) | 0.000369 |
| Silicos-it solubility (mol/l) | 0.00000088 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.31 |
| 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 | 2 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.248 |
| Logd | 3.262 |
| Logp | 4.11 |
| F (20%) | 0.005 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 90.82% |
| Vdss | 0.541 |
| Fu | 14.77% |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.333 |
| Cyp2c19-inh | 0.708 |
| Cyp2c19-sub | 0.679 |
| Cl | 0.915 |
| T12 | 0.016 |
| H-ht | 0.735 |
| Dili | 0.965 |
| Roa | 0.328 |
| Fdamdd | 0.939 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.865 |
| Bcf | 1.222 |
| Igc50 | 4.163 |
| Lc50 | 4.468 |
| Lc50dm | 5.522 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.183 |
| Nr-aromatase | 0.183 |
| Nr-er | 0.045 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.621 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.572 |
| Sr-p53 | 0.004 |
| Vol | 423.623 |
| Dense | 0.985 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.679 |
| Synth | 2.828 |
| Fsp3 | 0.609 |
| Mce-18 | 70.541 |
| Natural product-likeness | -0.818 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |