| General Information | |
|---|---|
| ZINC ID | ZINC000049775279 |
| Molecular Weight (Da) | 528 |
| SMILES | CN/C(=NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 |
| Molecular Formula | C23Cl1F3N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.323 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 4.514 |
| Activity (Ki) in nM | 588.844 |
| Polar Surface Area (PSA) | 85.75 |
| 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 | 0.809 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.2 |
| Xlogp3 | 4.99 |
| Wlogp | 5.66 |
| Mlogp | 4.36 |
| Silicos-it log p | 3.59 |
| Consensus log p | 4.36 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 0.000472 |
| Esol solubility (mol/l) | 0.00000089 |
| Esol class | Poorly sol |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000156 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 0.0000395 |
| Silicos-it solubility (mol/l) | 7.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.582 |
| Logd | 3.772 |
| Logp | 4.847 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | 2.12E-05 |
| Ppb | 0.9657 |
| Vdss | 1.35 |
| Fu | 0.0523 |
| Cyp1a2-inh | 0.406 |
| Cyp1a2-sub | 0.838 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.898 |
| Cl | 6.006 |
| T12 | 0.009 |
| H-ht | 0.995 |
| Dili | 0.995 |
| Roa | 0.385 |
| Fdamdd | 0.977 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.827 |
| Bcf | 1.45 |
| Igc50 | 4.656 |
| Lc50 | 5.469 |
| Lc50dm | 5.045 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.533 |
| Nr-aromatase | 0.832 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.705 |
| Sr-are | 0.585 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.498 |
| Sr-mmp | 0.899 |
| Sr-p53 | 0.866 |
| Vol | 475.534 |
| Dense | 1.109 |
| Flex | 0.269 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.449 |
| Synth | 3.412 |
| Fsp3 | 0.391 |
| Mce-18 | 92.812 |
| Natural product-likeness | -1.421 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |