| General Information | |
|---|---|
| ZINC ID | ZINC000040938162 |
| Molecular Weight (Da) | 392 |
| SMILES | CCCC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2 |
| Molecular Formula | C23Cl1N1O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.427 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 6.887 |
| Activity (Ki) in nM | 39.8107 |
| Polar Surface Area (PSA) | 54.73 |
| 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 | 1.134 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.87 |
| Xlogp3 | 6.28 |
| Wlogp | 6.58 |
| Mlogp | 5.03 |
| Silicos-it log p | 7.41 |
| Consensus log p | 5.83 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 0.000137 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000238 |
| Ali solubility (mol/l) | 6.06E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.54 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.90E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.23 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.873 |
| Logd | 4.721 |
| Logp | 5.796 |
| F (20%) | 0.005 |
| F (30%) | 0.153 |
| Mdck | - |
| Ppb | 97.98% |
| Vdss | 0.563 |
| Fu | 0.75% |
| Cyp1a2-inh | 0.773 |
| Cyp1a2-sub | 0.667 |
| Cyp2c19-inh | 0.835 |
| Cyp2c19-sub | 0.115 |
| Cl | 0.563 |
| T12 | 0.021 |
| H-ht | 0.124 |
| Dili | 0.978 |
| Roa | 0.308 |
| Fdamdd | 0.983 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.257 |
| Respiratory | 0.078 |
| Bcf | 2.472 |
| Igc50 | 5.685 |
| Lc50 | 6.668 |
| Lc50dm | 6.397 |
| Nr-ar | 0.44 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.728 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.88 |
| Nr-er-lbd | 0.72 |
| Nr-ppar-gamma | 0.33 |
| Sr-are | 0.848 |
| Sr-atad5 | 0.819 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.903 |
| Sr-p53 | 0.77 |
| Vol | 396.644 |
| Dense | 0.986 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.352 |
| Synth | 2.369 |
| Fsp3 | 0.13 |
| Mce-18 | 42 |
| Natural product-likeness | -0.706 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |