| General Information | |
|---|---|
| ZINC ID | ZINC000028706530 |
| Molecular Weight (Da) | 459 |
| SMILES | Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1cccs1)CCN(C1CCCCC1)C2=O |
| Molecular Formula | C24Cl2N2O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.187 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 7.318 |
| Activity (Ki) in nM | 19.0546 |
| Polar Surface Area (PSA) | 53.48 |
| 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 | 1.131 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.49 |
| Xlogp3 | 6.66 |
| Wlogp | 6.77 |
| Mlogp | 5.11 |
| Silicos-it log p | 7.11 |
| Consensus log p | 6.03 |
| Esol log s | -7.08 |
| Esol solubility (mg/ml) | 0.0000381 |
| Esol solubility (mol/l) | 0.00000008 |
| Esol class | Poorly sol |
| Ali log s | -7.59 |
| Ali solubility (mg/ml) | 0.0000119 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.06 |
| Silicos-it solubility (mg/ml) | 0.00000398 |
| Silicos-it solubility (mol/l) | 8.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.154 |
| Logd | 4.668 |
| Logp | 6.253 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.67% |
| Vdss | 1.062 |
| Fu | 1.66% |
| Cyp1a2-inh | 0.262 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.729 |
| Cl | 3.354 |
| T12 | 0.019 |
| H-ht | 0.967 |
| Dili | 0.936 |
| Roa | 0.908 |
| Fdamdd | 0.847 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.665 |
| Bcf | 2.938 |
| Igc50 | 5.172 |
| Lc50 | 6.385 |
| Lc50dm | 5.743 |
| Nr-ar | 0.137 |
| Nr-ar-lbd | 0.386 |
| Nr-ahr | 0.806 |
| Nr-aromatase | 0.795 |
| Nr-er | 0.595 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.879 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.239 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.863 |
| Sr-p53 | 0.781 |
| Vol | 439.501 |
| Dense | 1.042 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.408 |
| Synth | 2.72 |
| Fsp3 | 0.375 |
| Mce-18 | 67.091 |
| Natural product-likeness | -1.126 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |