| General Information | |
|---|---|
| ZINC ID | ZINC000071294232 |
| Molecular Weight (Da) | 416 |
| SMILES | Clc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C22Cl1N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.562 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.134 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 58.53 |
| 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 | 0.76976275 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.22 |
| Xlogp3 | 4.21 |
| Wlogp | 4.91 |
| Mlogp | 3.08 |
| Silicos-it log p | 5.78 |
| Consensus log p | 4.44 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 0.00322 |
| Esol solubility (mol/l) | 0.00000774 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00295 |
| Ali solubility (mol/l) | 0.0000071 |
| Ali class | Moderately |
| Silicos-it logsw | -6.55 |
| Silicos-it solubility (mg/ml) | 0.000118 |
| Silicos-it solubility (mol/l) | 0.00000028 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.772 |
| Logd | 4.149 |
| Logp | 4.956 |
| F (20%) | 0.016 |
| F (30%) | 0.035 |
| Mdck | - |
| Ppb | 95.80% |
| Vdss | 2.715 |
| Fu | 2.58% |
| Cyp1a2-inh | 0.69 |
| Cyp1a2-sub | 0.721 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.068 |
| Cl | 9.141 |
| T12 | 0.011 |
| H-ht | 0.933 |
| Dili | 0.811 |
| Roa | 0.377 |
| Fdamdd | 0.813 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.865 |
| Bcf | 1.826 |
| Igc50 | 4.418 |
| Lc50 | 5.088 |
| Lc50dm | 5 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.375 |
| Nr-ahr | 0.754 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.466 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.733 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.762 |
| Sr-hse | 0.81 |
| Sr-mmp | 0.409 |
| Sr-p53 | 0.631 |
| Vol | 405.968 |
| Dense | 1.023 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.555 |
| Synth | 2.63 |
| Fsp3 | 0.5 |
| Mce-18 | 61.091 |
| Natural product-likeness | -1.768 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |