| General Information | |
|---|---|
| ZINC ID | ZINC000028705003 |
| Molecular Weight (Da) | 475 |
| SMILES | C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C27Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.059 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.283 |
| Activity (Ki) in nM | 1096.478 |
| 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 | 1.135 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.59 |
| Xlogp3 | 6.62 |
| Wlogp | 7.14 |
| Mlogp | 4.53 |
| Silicos-it log p | 5.89 |
| Consensus log p | 5.55 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000489 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -8.07 |
| Ali solubility (mg/ml) | 0.00000408 |
| Ali solubility (mol/l) | 8.59E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.52 |
| Silicos-it solubility (mg/ml) | 1.42E-08 |
| Silicos-it solubility (mol/l) | 2.99E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| 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 | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.129 |
| Logd | 4.271 |
| Logp | 6.288 |
| F (20%) | 0.043 |
| F (30%) | 0.003 |
| Mdck | 2.15E-05 |
| Ppb | 1.0055 |
| Vdss | 0.452 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.656 |
| Cyp1a2-sub | 0.718 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.067 |
| Cl | 5.332 |
| T12 | 0.01 |
| H-ht | 0.879 |
| Dili | 0.985 |
| Roa | 0.28 |
| Fdamdd | 0.965 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.032 |
| Bcf | 2.146 |
| Igc50 | 5.079 |
| Lc50 | 5.485 |
| Lc50dm | 5.641 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.012 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.632 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.615 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.791 |
| Sr-p53 | 0.097 |
| Vol | 480.342 |
| Dense | 0.987 |
| Flex | 0.269 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.354 |
| Synth | 3.019 |
| Fsp3 | 0.148 |
| Mce-18 | 48 |
| Natural product-likeness | -1.185 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |