| General Information | |
|---|---|
| ZINC ID | ZINC000045365655 |
| Molecular Weight (Da) | 490 |
| SMILES | CC(C)CCNS(=O)(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 |
| Molecular Formula | C22Cl3N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.182 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 6.651 |
| Activity (Ki) in nM | 1380.384 |
| Polar Surface Area (PSA) | 57.79 |
| 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 | 0.833 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.38 |
| Xlogp3 | 6.8 |
| Wlogp | 6.7 |
| Mlogp | 4.54 |
| Silicos-it log p | 5.07 |
| Consensus log p | 5.5 |
| Esol log s | -7 |
| Esol solubility (mg/ml) | 0.0000495 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.82 |
| Ali solubility (mg/ml) | 0.0000074 |
| Ali solubility (mol/l) | 1.51E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 0.00000167 |
| Silicos-it solubility (mol/l) | 3.40E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| 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 | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.099 |
| Logd | 4.892 |
| Logp | 6.627 |
| F (20%) | 0.001 |
| F (30%) | 0.069 |
| Mdck | 7.20E-06 |
| Ppb | 0.9936 |
| Vdss | 1.093 |
| Fu | 0.0132 |
| Cyp1a2-inh | 0.442 |
| Cyp1a2-sub | 0.831 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.793 |
| Cl | 5.958 |
| T12 | 0.021 |
| H-ht | 0.984 |
| Dili | 0.989 |
| Roa | 0.187 |
| Fdamdd | 0.98 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.079 |
| Bcf | 2.836 |
| Igc50 | 5.076 |
| Lc50 | 5.862 |
| Lc50dm | 5.414 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.402 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.441 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.177 |
| Sr-are | 0.746 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.226 |
| Sr-mmp | 0.865 |
| Sr-p53 | 0.787 |
| Vol | 451.296 |
| Dense | 1.082 |
| Flex | 0.35 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.495 |
| Synth | 3.271 |
| Fsp3 | 0.455 |
| Mce-18 | 69.562 |
| Natural product-likeness | -0.98 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |