| General Information | |
|---|---|
| ZINC ID | ZINC000003481885 |
| Molecular Weight (Da) | 388 |
| SMILES | COc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C20N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.91 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.119 |
| Activity (Ki) in nM | 20.893 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04030144 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.32 |
| Xlogp3 | 3.09 |
| Wlogp | 3.94 |
| Mlogp | 2.15 |
| Silicos-it log p | 2.56 |
| Consensus log p | 3.01 |
| Esol log s | -4.13 |
| Esol solubility (mg/ml) | 2.89E-02 |
| Esol solubility (mol/l) | 7.44E-05 |
| Esol class | Moderately |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 1.16E-02 |
| Ali solubility (mol/l) | 3.00E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 3.79E-04 |
| Silicos-it solubility (mol/l) | 9.75E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.252 |
| Logd | 3.204 |
| Logp | 3.717 |
| F (20%) | 0.008 |
| F (30%) | 0.005 |
| Mdck | 2.32E-05 |
| Ppb | 0.9755 |
| Vdss | 0.564 |
| Fu | 0.0171 |
| Cyp1a2-inh | 0.332 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.698 |
| Cyp2c19-sub | 0.76 |
| Cl | 4.176 |
| T12 | 0.253 |
| H-ht | 0.304 |
| Dili | 0.982 |
| Roa | 0.269 |
| Fdamdd | 0.513 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.097 |
| Bcf | 0.945 |
| Igc50 | 4.265 |
| Lc50 | 5.089 |
| Lc50dm | 4.503 |
| Nr-ar | 0.449 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.679 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.838 |
| Sr-p53 | 0.165 |
| Vol | 386.015 |
| Dense | 1.006 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.851 |
| Fsp3 | 1.851 |
| Mce-18 | 0.35 |
| Natural product-likeness | 45.037 |
| Alarm nmr | -1.991 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Accepted |
| Goldentriangle | Accepted |