| General Information | |
|---|---|
| ZINC ID | ZINC000066078170 |
| Molecular Weight (Da) | 415 |
| SMILES | Clc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCCCC3)c12 |
| Molecular Formula | C22Cl1N4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.014 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.54 |
| Activity (Ki) in nM | 15.8489 |
| Polar Surface Area (PSA) | 62.19 |
| 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 | 0.888 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.55 |
| Xlogp3 | 5.79 |
| Wlogp | 5.46 |
| Mlogp | 3.48 |
| Silicos-it log p | 5.86 |
| Consensus log p | 5.03 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 0.000329 |
| Esol solubility (mol/l) | 0.00000079 |
| Esol class | Poorly sol |
| Ali log s | -6.87 |
| Ali solubility (mg/ml) | 0.0000566 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.71 |
| Silicos-it solubility (mg/ml) | 0.00008 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| Lipinski number of violations | 0 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.056 |
| Logd | 4.542 |
| Logp | 5.937 |
| F (20%) | 0.042 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.25% |
| Vdss | 2.857 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.608 |
| Cyp1a2-sub | 0.642 |
| Cyp2c19-inh | 0.775 |
| Cyp2c19-sub | 0.062 |
| Cl | 6.011 |
| T12 | 0.013 |
| H-ht | 0.978 |
| Dili | 0.897 |
| Roa | 0.328 |
| Fdamdd | 0.838 |
| Skinsen | 0.189 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.594 |
| Bcf | 1.528 |
| Igc50 | 4.828 |
| Lc50 | 5.29 |
| Lc50dm | 4.948 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.837 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.771 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.936 |
| Sr-mmp | 0.721 |
| Sr-p53 | 0.577 |
| Vol | 408.174 |
| Dense | 1.015 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.514 |
| Synth | 2.773 |
| Fsp3 | 0.545 |
| Mce-18 | 62.118 |
| Natural product-likeness | -1.44 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |