| General Information | |
|---|---|
| ZINC ID | ZINC000299832239 |
| Molecular Weight (Da) | 503 |
| SMILES | Cc1csc2c1-c1c(c(C(=O)N[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)nn1-c1ccc(Cl)cc1Cl)C2 |
| Molecular Formula | C26Cl2N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.147 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 7.571 |
| Activity (Ki) in nM | 6.761 |
| Polar Surface Area (PSA) | 75.16 |
| 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 | 0.69 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.46 |
| Ilogp | 5.07 |
| Xlogp3 | 7.98 |
| Wlogp | 7.31 |
| Mlogp | 5.47 |
| Silicos-it log p | 7.43 |
| Consensus log p | 6.65 |
| Esol log s | -8.01 |
| Esol solubility (mg/ml) | 0.00000489 |
| Esol solubility (mol/l) | 9.73E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.41 |
| Ali solubility (mg/ml) | 0.00000019 |
| Ali solubility (mol/l) | 3.89E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.61 |
| Silicos-it solubility (mg/ml) | 0.00000124 |
| Silicos-it solubility (mol/l) | 2.46E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.7 |
| 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 | 5.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.961 |
| Logd | 6.775 |
| Logp | 7.593 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.35E-05 |
| Ppb | 0.9888 |
| Vdss | 2.743 |
| Fu | 0.021 |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.657 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.845 |
| Cl | 5.792 |
| T12 | 0.017 |
| H-ht | 0.921 |
| Dili | 0.954 |
| Roa | 0.779 |
| Fdamdd | 0.578 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.696 |
| Bcf | 2.192 |
| Igc50 | 5.13 |
| Lc50 | 6.838 |
| Lc50dm | 5.736 |
| Nr-ar | 0.121 |
| Nr-ar-lbd | 0.322 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.821 |
| Nr-er-lbd | 0.686 |
| Nr-ppar-gamma | 0.723 |
| Sr-are | 0.781 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.754 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.973 |
| Vol | 485.09 |
| Dense | 1.033 |
| Flex | 0.192 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.318 |
| Synth | 3.939 |
| Fsp3 | 0.462 |
| Mce-18 | 101.053 |
| Natural product-likeness | -1.056 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |