| General Information | |
|---|---|
| ZINC ID | ZINC000040896938 |
| Molecular Weight (Da) | 405 |
| SMILES | C[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C21Cl1N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.634 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 4.729 |
| Activity (Ki) in nM | 1698.24 |
| 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 | 1.05773365 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.3 |
| Xlogp3 | 4.8 |
| Wlogp | 5.73 |
| Mlogp | 3.42 |
| Silicos-it log p | 4.61 |
| Consensus log p | 4.37 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 0.00232 |
| Esol solubility (mol/l) | 0.00000573 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000269 |
| Ali solubility (mol/l) | 0.00000066 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.61 |
| Silicos-it solubility (mg/ml) | 0.00000994 |
| Silicos-it solubility (mol/l) | 2.45E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.36 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.858 |
| Logd | 4.213 |
| Logp | 4.964 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 95.15% |
| Vdss | 0.802 |
| Fu | 3.06% |
| Cyp1a2-inh | 0.63 |
| Cyp1a2-sub | 0.511 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.558 |
| Cl | 8.336 |
| T12 | 0.043 |
| H-ht | 0.797 |
| Dili | 0.979 |
| Roa | 0.049 |
| Fdamdd | 0.913 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.028 |
| Bcf | 2.572 |
| Igc50 | 4.806 |
| Lc50 | 5.651 |
| Lc50dm | 5.564 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.17 |
| Nr-er | 0.291 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.114 |
| Sr-are | 0.064 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.567 |
| Sr-p53 | 0.025 |
| Vol | 406.862 |
| Dense | 0.993 |
| Flex | 0.467 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.762 |
| Synth | 3.205 |
| Fsp3 | 0.381 |
| Mce-18 | 36 |
| Natural product-likeness | -0.899 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |