| General Information | |
|---|---|
| ZINC ID | ZINC000040937440 |
| Molecular Weight (Da) | 455 |
| SMILES | CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2 |
| Molecular Formula | C24Cl2N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.951 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 7.225 |
| Activity (Ki) in nM | 6.3096 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 1.084 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.14 |
| Xlogp3 | 6.92 |
| Wlogp | 6.78 |
| Mlogp | 5.5 |
| Silicos-it log p | 7.65 |
| Consensus log p | 6.2 |
| Esol log s | -7.07 |
| Esol solubility (mg/ml) | 0.0000387 |
| Esol solubility (mol/l) | 8.49E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.13 |
| Ali solubility (mg/ml) | 0.00000334 |
| Ali solubility (mol/l) | 7.34E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.55 |
| Silicos-it solubility (mg/ml) | 1.28E-08 |
| Silicos-it solubility (mol/l) | 2.81E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.16 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.428 |
| Logd | 4.547 |
| Logp | 6.112 |
| F (20%) | 0.005 |
| F (30%) | 0.933 |
| Mdck | - |
| Ppb | 99.12% |
| Vdss | 1.014 |
| Fu | 0.60% |
| Cyp1a2-inh | 0.724 |
| Cyp1a2-sub | 0.639 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.088 |
| Cl | 1.173 |
| T12 | 0.018 |
| H-ht | 0.189 |
| Dili | 0.978 |
| Roa | 0.164 |
| Fdamdd | 0.984 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.093 |
| Bcf | 2.791 |
| Igc50 | 5.722 |
| Lc50 | 6.268 |
| Lc50dm | 6.368 |
| Nr-ar | 0.121 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.868 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.772 |
| Nr-er-lbd | 0.157 |
| Nr-ppar-gamma | 0.583 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.697 |
| Sr-hse | 0.276 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.908 |
| Vol | 440.148 |
| Dense | 1.032 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.325 |
| Synth | 2.423 |
| Fsp3 | 0.167 |
| Mce-18 | 44 |
| Natural product-likeness | -1.126 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |