| General Information | |
|---|---|
| ZINC ID | ZINC000299833838 |
| Molecular Weight (Da) | 461 |
| SMILES | Cc1cc2c(s1)Cc1c(C(=O)NN3CCCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C22Cl2N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.159 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.719 |
| Activity (Ki) in nM | 446.684 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0.89929908 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.68 |
| Xlogp3 | 5.97 |
| Wlogp | 5.26 |
| Mlogp | 4.64 |
| Silicos-it log p | 5.7 |
| Consensus log p | 5.05 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000118 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.39 |
| Ali solubility (mg/ml) | 0.0000187 |
| Ali solubility (mol/l) | 4.05E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000156 |
| Silicos-it solubility (mol/l) | 3.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.745 |
| Logd | 4.806 |
| Logp | 5.46 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 100.20% |
| Vdss | 1.505 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.842 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.862 |
| Cl | 7.338 |
| T12 | 0.022 |
| H-ht | 0.898 |
| Dili | 0.957 |
| Roa | 0.757 |
| Fdamdd | 0.627 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.775 |
| Bcf | 1.508 |
| Igc50 | 4.831 |
| Lc50 | 6.521 |
| Lc50dm | 5.373 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.818 |
| Nr-er-lbd | 0.246 |
| Nr-ppar-gamma | 0.916 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.184 |
| Sr-hse | 0.68 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.947 |
| Vol | 426.903 |
| Dense | 1.078 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.43 |
| Synth | 2.878 |
| Fsp3 | 0.364 |
| Mce-18 | 66.6 |
| Natural product-likeness | -1.656 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |