| General Information | |
|---|---|
| ZINC ID | ZINC000299830201 |
| Molecular Weight (Da) | 446 |
| SMILES | Cc1csc2c1-c1c(c(C(=O)NC3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2 |
| Molecular Formula | C22Cl2N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.977 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.292 |
| Activity (Ki) in nM | 501.187 |
| 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 | 0.992 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.39 |
| Xlogp3 | 6.31 |
| Wlogp | 6.18 |
| Mlogp | 4.66 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.63 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.0000837 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.68 |
| Ali solubility (mg/ml) | 0.00000938 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000537 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.622 |
| Logd | 5.032 |
| Logp | 6.229 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.20E-05 |
| Ppb | 0.9894 |
| Vdss | 1.825 |
| Fu | 0.016 |
| Cyp1a2-inh | 0.257 |
| Cyp1a2-sub | 0.611 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.611 |
| Cl | 5.616 |
| T12 | 0.017 |
| H-ht | 0.923 |
| Dili | 0.947 |
| Roa | 0.828 |
| Fdamdd | 0.794 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.816 |
| Bcf | 1.787 |
| Igc50 | 5.011 |
| Lc50 | 6.617 |
| Lc50dm | 5.537 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.197 |
| Nr-ahr | 0.932 |
| Nr-aromatase | 0.953 |
| Nr-er | 0.859 |
| Nr-er-lbd | 0.469 |
| Nr-ppar-gamma | 0.853 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.273 |
| Sr-hse | 0.766 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.972 |
| Vol | 415.906 |
| Dense | 1.07 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.408 |
| Synth | 2.785 |
| Fsp3 | 0.364 |
| Mce-18 | 66.6 |
| Natural product-likeness | -1.588 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |