| General Information | |
|---|---|
| ZINC ID | ZINC000043203674 |
| Molecular Weight (Da) | 421 |
| SMILES | O=C(NC1CCCC1)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCS2 |
| Molecular Formula | C20F1N2O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.831 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.7 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 100.16 |
| 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 | 0.95 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.19 |
| Xlogp3 | 3.56 |
| Wlogp | 4.92 |
| Mlogp | 3.34 |
| Silicos-it log p | 3.05 |
| Consensus log p | 3.61 |
| Esol log s | -4.68 |
| Esol solubility (mg/ml) | 0.00884 |
| Esol solubility (mol/l) | 0.000021 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 0.00188 |
| Ali solubility (mol/l) | 0.00000448 |
| Ali class | Moderately |
| Silicos-it logsw | -6.18 |
| Silicos-it solubility (mg/ml) | 0.000279 |
| Silicos-it solubility (mol/l) | 0.00000066 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.34 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.826 |
| Logd | 3.425 |
| Logp | 4.217 |
| F (20%) | 0.002 |
| F (30%) | 0.03 |
| Mdck | 2.03E-05 |
| Ppb | 0.9789 |
| Vdss | 0.527 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.28 |
| Cyp1a2-sub | 0.128 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.411 |
| Cl | 2.708 |
| T12 | 0.042 |
| H-ht | 0.843 |
| Dili | 0.983 |
| Roa | 0.664 |
| Fdamdd | 0.767 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.06 |
| Bcf | 0.78 |
| Igc50 | 4.027 |
| Lc50 | 4.966 |
| Lc50dm | 6.089 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.26 |
| Nr-aromatase | 0.406 |
| Nr-er | 0.33 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.864 |
| Sr-are | 0.731 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.799 |
| Sr-p53 | 0.177 |
| Vol | 393.245 |
| Dense | 1.068 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.817 |
| Synth | 2.301 |
| Fsp3 | 0.35 |
| Mce-18 | 57.926 |
| Natural product-likeness | -1.91 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |