| General Information | |
|---|---|
| ZINC ID | ZINC000049766706 |
| Molecular Weight (Da) | 525 |
| SMILES | O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1 |
| Molecular Formula | C24Cl3N3O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.02 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.013 |
| Activity (Ki) in nM | 5.7544 |
| Polar Surface Area (PSA) | 70.68 |
| 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 | 0.939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.52 |
| Xlogp3 | 6.15 |
| Wlogp | 6.74 |
| Mlogp | 4.16 |
| Silicos-it log p | 4.93 |
| Consensus log p | 5.1 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000645 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.42 |
| Ali solubility (mg/ml) | 0.0000201 |
| Ali solubility (mol/l) | 3.83E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.75 |
| Silicos-it solubility (mg/ml) | 9.36E-08 |
| Silicos-it solubility (mol/l) | 1.78E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.285 |
| Logd | 4.619 |
| Logp | 6.295 |
| F (20%) | 0.002 |
| F (30%) | 0.582 |
| Mdck | - |
| Ppb | 97.78% |
| Vdss | 1.47 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.705 |
| Cyp1a2-sub | 0.541 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.477 |
| Cl | 4.485 |
| T12 | 0.016 |
| H-ht | 0.852 |
| Dili | 0.983 |
| Roa | 0.419 |
| Fdamdd | 0.941 |
| Skinsen | 0.431 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.49 |
| Bcf | 2.259 |
| Igc50 | 5.063 |
| Lc50 | 5.882 |
| Lc50dm | 4.698 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.319 |
| Nr-aromatase | 0.972 |
| Nr-er | 0.427 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.852 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.422 |
| Sr-mmp | 0.861 |
| Sr-p53 | 0.53 |
| Vol | 480.419 |
| Dense | 1.089 |
| Flex | 0.269 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.39 |
| Synth | 3.208 |
| Fsp3 | 0.292 |
| Mce-18 | 79.742 |
| Natural product-likeness | -1.387 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |