| General Information | |
|---|---|
| ZINC ID | ZINC000017190945 |
| Molecular Weight (Da) | 471 |
| SMILES | O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 |
| Molecular Formula | C27N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.517 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.071 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06483125 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.07 |
| Ilogp | 3.52 |
| Xlogp3 | 5.03 |
| Wlogp | 5.99 |
| Mlogp | 3.74 |
| Silicos-it log p | 3.7 |
| Consensus log p | 4.4 |
| Esol log s | -5.99 |
| Esol solubility (mg/ml) | 0.000485 |
| Esol solubility (mol/l) | 0.00000103 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 0.000137 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.36 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 4.42E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.001 |
| Logd | 3.965 |
| Logp | 5.287 |
| F (20%) | 0.884 |
| F (30%) | 0.889 |
| Mdck | 1.16E-05 |
| Ppb | 1.007 |
| Vdss | 0.373 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.145 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.202 |
| Cl | 1.569 |
| T12 | 0.142 |
| H-ht | 0.552 |
| Dili | 0.99 |
| Roa | 0.875 |
| Fdamdd | 0.35 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.011 |
| Bcf | 1.039 |
| Igc50 | 4.884 |
| Lc50 | 5.55 |
| Lc50dm | 5.62 |
| Nr-ar | 0.136 |
| Nr-ar-lbd | 0.735 |
| Nr-ahr | 0.596 |
| Nr-aromatase | 0.442 |
| Nr-er | 0.658 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.841 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.902 |
| Sr-p53 | 0.151 |
| Vol | 474.155 |
| Dense | 0.992 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.405 |
| Synth | 2.033 |
| Fsp3 | 0.074 |
| Mce-18 | 57.724 |
| Natural product-likeness | -1.552 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |