| General Information | |
|---|---|
| ZINC ID | ZINC000045336818 |
| Molecular Weight (Da) | 488 |
| SMILES | O=S(=O)([C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)N1CCCCC1 |
| Molecular Formula | C22Cl3N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.798 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.194 |
| Activity (Ki) in nM | 1862.087 |
| Polar Surface Area (PSA) | 49 |
| 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 | 0.984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.13 |
| Xlogp3 | 6.14 |
| Wlogp | 6.17 |
| Mlogp | 4.54 |
| Silicos-it log p | 4.47 |
| Consensus log p | 5.09 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 0.0000838 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000545 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000151 |
| Silicos-it solubility (mol/l) | 3.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.006 |
| Logd | 4.685 |
| Logp | 6.402 |
| F (20%) | 0.002 |
| F (30%) | 0.013 |
| Mdck | 6.60E-06 |
| Ppb | 1.0005 |
| Vdss | 1.131 |
| Fu | 0.0151 |
| Cyp1a2-inh | 0.463 |
| Cyp1a2-sub | 0.923 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.748 |
| Cl | 6.626 |
| T12 | 0.016 |
| H-ht | 0.996 |
| Dili | 0.993 |
| Roa | 0.235 |
| Fdamdd | 0.97 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.139 |
| Bcf | 2.815 |
| Igc50 | 5.113 |
| Lc50 | 6.083 |
| Lc50dm | 5.497 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.884 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.351 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.474 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.868 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.889 |
| Vol | 442.74 |
| Dense | 1.098 |
| Flex | 0.154 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.517 |
| Synth | 3.206 |
| Fsp3 | 0.455 |
| Mce-18 | 87 |
| Natural product-likeness | -1.144 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |