| General Information | |
|---|---|
| ZINC ID | ZINC000103247930 |
| Molecular Weight (Da) | 460 |
| SMILES | CS(=O)(=O)Nc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1 |
| Molecular Formula | C23N3O5S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.663 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 2.554 |
| Activity (Ki) in nM | 1905.46 |
| Polar Surface Area (PSA) | 126 |
| 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 | 0.74777793 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 2.99 |
| Xlogp3 | 2.42 |
| Wlogp | 3.77 |
| Mlogp | 1.36 |
| Silicos-it log p | 2.29 |
| Consensus log p | 2.57 |
| Esol log s | -3.9 |
| Esol solubility (mg/ml) | 0.0582 |
| Esol solubility (mol/l) | 0.000127 |
| Esol class | Soluble |
| Ali log s | -4.71 |
| Ali solubility (mg/ml) | 0.00899 |
| Ali solubility (mol/l) | 0.0000196 |
| Ali class | Moderately |
| Silicos-it logsw | -6.15 |
| Silicos-it solubility (mg/ml) | 0.000327 |
| Silicos-it solubility (mol/l) | 0.00000071 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.39 |
| 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 | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.341 |
| Logd | 1.185 |
| Logp | 3.276 |
| F (20%) | 0.004 |
| F (30%) | 0.717 |
| Mdck | - |
| Ppb | 93.15% |
| Vdss | 0.387 |
| Fu | 3.65% |
| Cyp1a2-inh | 0.264 |
| Cyp1a2-sub | 0.095 |
| Cyp2c19-inh | 0.268 |
| Cyp2c19-sub | 0.065 |
| Cl | 2.112 |
| T12 | 0.119 |
| H-ht | 0.92 |
| Dili | 0.913 |
| Roa | 0.885 |
| Fdamdd | 0.85 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.038 |
| Bcf | 0.792 |
| Igc50 | 4.254 |
| Lc50 | 4.988 |
| Lc50dm | 5.295 |
| Nr-ar | 0.816 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.091 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.104 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.065 |
| Sr-are | 0.344 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.388 |
| Sr-p53 | 0.045 |
| Vol | 449.134 |
| Dense | 1.022 |
| Flex | 0.375 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.559 |
| Synth | 3.195 |
| Fsp3 | 0.478 |
| Mce-18 | 84.706 |
| Natural product-likeness | -0.986 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |