| General Information | |
|---|---|
| ZINC ID | ZINC000028898309 |
| Molecular Weight (Da) | 481 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N(C)C)cc1 |
| Molecular Formula | C17Cl1N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.654 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 2.01 |
| Activity (Ki) in nM | 1258.93 |
| Polar Surface Area (PSA) | 142.83 |
| 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 | 0.6954925 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 1.99 |
| Xlogp3 | 1.8 |
| Wlogp | 4.95 |
| Mlogp | 1.5 |
| Silicos-it log p | 0.67 |
| Consensus log p | 2.18 |
| Esol log s | -3.8 |
| Esol solubility (mg/ml) | 0.0762 |
| Esol solubility (mol/l) | 0.000158 |
| Esol class | Soluble |
| Ali log s | -4.42 |
| Ali solubility (mg/ml) | 0.0184 |
| Ali solubility (mol/l) | 0.0000382 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000353 |
| Silicos-it solubility (mol/l) | 0.00000073 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.047 |
| Logd | 1.632 |
| Logp | 2.027 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 57.01% |
| Vdss | 0.418 |
| Fu | 1.92% |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.627 |
| Cyp2c19-inh | 0.19 |
| Cyp2c19-sub | 0.913 |
| Cl | 3.187 |
| T12 | 0.043 |
| H-ht | 0.89 |
| Dili | 0.997 |
| Roa | 0.059 |
| Fdamdd | 0.986 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.025 |
| Bcf | 0.192 |
| Igc50 | 3.206 |
| Lc50 | 3.643 |
| Lc50dm | 4.114 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.039 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.093 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.502 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.591 |
| Sr-p53 | 0.002 |
| Vol | 415.13 |
| Dense | 1.156 |
| Flex | 0.389 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.647 |
| Synth | 2.87 |
| Fsp3 | 0.294 |
| Mce-18 | 44 |
| Natural product-likeness | -1.715 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |