| General Information | |
|---|---|
| ZINC ID | ZINC000028704996 |
| Molecular Weight (Da) | 501 |
| SMILES | C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C29Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.744 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 6.893 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 78.34 |
| 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 | 1.141 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.95 |
| Xlogp3 | 7 |
| Wlogp | 7.65 |
| Mlogp | 4.89 |
| Silicos-it log p | 6.45 |
| Consensus log p | 5.99 |
| Esol log s | -7.34 |
| Esol solubility (mg/ml) | 0.0000231 |
| Esol solubility (mol/l) | 4.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.46 |
| Ali solubility (mg/ml) | 0.00000174 |
| Ali solubility (mol/l) | 3.47E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.34 |
| Silicos-it solubility (mg/ml) | 2.31E-09 |
| Silicos-it solubility (mol/l) | 4.61E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.108 |
| Logd | 4.368 |
| Logp | 6.656 |
| F (20%) | 0.175 |
| F (30%) | 0.002 |
| Mdck | 2.17E-05 |
| Ppb | 1.0121 |
| Vdss | 0.479 |
| Fu | 0.0057 |
| Cyp1a2-inh | 0.733 |
| Cyp1a2-sub | 0.527 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.167 |
| T12 | 0.008 |
| H-ht | 0.848 |
| Dili | 0.985 |
| Roa | 0.419 |
| Fdamdd | 0.951 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.034 |
| Bcf | 2.371 |
| Igc50 | 5.222 |
| Lc50 | 5.771 |
| Lc50dm | 5.853 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.056 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.704 |
| Nr-er | 0.735 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.131 |
| Sr-are | 0.646 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.045 |
| Vol | 512.298 |
| Dense | 0.976 |
| Flex | 0.296 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.297 |
| Synth | 3.013 |
| Fsp3 | 0.138 |
| Mce-18 | 48 |
| Natural product-likeness | -1.152 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |