| General Information | |
|---|---|
| ZINC ID | ZINC000049757165 |
| Molecular Weight (Da) | 543 |
| SMILES | O=S(=O)(C1CC1)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1 |
| Molecular Formula | C25Cl3N3O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.858 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.789 |
| Activity (Ki) in nM | 43.6516 |
| Polar Surface Area (PSA) | 52.24 |
| 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 | 0.686 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.73 |
| Xlogp3 | 5.85 |
| Wlogp | 5.27 |
| Mlogp | 4.31 |
| Silicos-it log p | 4.28 |
| Consensus log p | 4.89 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 0.000095 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.000104 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000169 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.294 |
| Logd | 4.852 |
| Logp | 6.118 |
| F (20%) | 0.005 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 98.60% |
| Vdss | 2.072 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.285 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.906 |
| Cl | 8.548 |
| T12 | 0.005 |
| H-ht | 0.998 |
| Dili | 0.981 |
| Roa | 0.831 |
| Fdamdd | 0.762 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.84 |
| Bcf | 2.081 |
| Igc50 | 4.842 |
| Lc50 | 6.246 |
| Lc50dm | 5.725 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.646 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.244 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.787 |
| Sr-mmp | 0.596 |
| Sr-p53 | 0.839 |
| Vol | 497.068 |
| Dense | 1.089 |
| Flex | 0.207 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.469 |
| Synth | 3.327 |
| Fsp3 | 0.52 |
| Mce-18 | 105.316 |
| Natural product-likeness | -1.313 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |