| General Information | |
|---|---|
| ZINC ID | ZINC000028705037 |
| Molecular Weight (Da) | 473 |
| SMILES | C[C@H](NS(=O)(=O)Cc1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C24Cl2N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.248 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.046 |
| Activity (Ki) in nM | 53.7032 |
| 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 | 0.953 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.36 |
| Xlogp3 | 5.94 |
| Wlogp | 6.63 |
| Mlogp | 4.31 |
| Silicos-it log p | 5.89 |
| Consensus log p | 5.23 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.00018 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 0.0000207 |
| Ali solubility (mol/l) | 4.36E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.87 |
| Silicos-it solubility (mg/ml) | 6.37E-08 |
| Silicos-it solubility (mol/l) | 1.35E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 3 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.731 |
| Logd | 3.634 |
| Logp | 5.924 |
| F (20%) | 0.005 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 100.43% |
| Vdss | 0.572 |
| Fu | 0.57% |
| Cyp1a2-inh | 0.847 |
| Cyp1a2-sub | 0.813 |
| Cyp2c19-inh | 0.948 |
| Cyp2c19-sub | 0.107 |
| Cl | 7.148 |
| T12 | 0.029 |
| H-ht | 0.801 |
| Dili | 0.975 |
| Roa | 0.049 |
| Fdamdd | 0.961 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.047 |
| Bcf | 2.581 |
| Igc50 | 5.046 |
| Lc50 | 6.04 |
| Lc50dm | 6.346 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.16 |
| Nr-er | 0.621 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.061 |
| Sr-are | 0.352 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.761 |
| Sr-p53 | 0.103 |
| Vol | 457.495 |
| Dense | 1.032 |
| Flex | 0.381 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.456 |
| Synth | 3.107 |
| Fsp3 | 0.208 |
| Mce-18 | 40 |
| Natural product-likeness | -1.339 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |