| General Information | |
|---|---|
| ZINC ID | ZINC000012549675 |
| Molecular Weight (Da) | 453 |
| SMILES | Cc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C24N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.621 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.466 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 93.32 |
| 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 | 1.14835524 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.26 |
| Xlogp3 | 3.42 |
| Wlogp | 4.57 |
| Mlogp | 2.27 |
| Silicos-it log p | 2.97 |
| Consensus log p | 3.3 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00796 |
| Esol solubility (mol/l) | 0.0000176 |
| Esol class | Moderately |
| Ali log s | -5.06 |
| Ali solubility (mg/ml) | 0.00394 |
| Ali solubility (mol/l) | 0.00000871 |
| Ali class | Moderately |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.000013 |
| Silicos-it solubility (mol/l) | 2.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.63 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.769 |
| Logd | 3.514 |
| Logp | 4.021 |
| F (20%) | 0.01 |
| F (30%) | 0.079 |
| Mdck | - |
| Ppb | 99.10% |
| Vdss | 0.499 |
| Fu | 1.55% |
| Cyp1a2-inh | 0.253 |
| Cyp1a2-sub | 0.09 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.236 |
| Cl | 7.169 |
| T12 | 0.153 |
| H-ht | 0.833 |
| Dili | 0.986 |
| Roa | 0.282 |
| Fdamdd | 0.825 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.038 |
| Bcf | 0.888 |
| Igc50 | 4.361 |
| Lc50 | 5.434 |
| Lc50dm | 5.121 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.127 |
| Nr-ahr | 0.783 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.529 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.522 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.888 |
| Sr-p53 | 0.228 |
| Vol | 447.523 |
| Dense | 1.01 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.61 |
| Synth | 2.046 |
| Fsp3 | 0.208 |
| Mce-18 | 52.345 |
| Natural product-likeness | -1.905 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |