| General Information | |
|---|---|
| ZINC ID | ZINC000029053205 |
| Molecular Weight (Da) | 450 |
| SMILES | CC(=O)S[C@H](CCc1ccccc1)[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 |
| Molecular Formula | C26F1N1O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.953 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.339 |
| Activity (Ki) in nM | 281.838 |
| Polar Surface Area (PSA) | 82.91 |
| 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 | 0.89 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.55 |
| Xlogp3 | 5.11 |
| Wlogp | 5.23 |
| Mlogp | 4.72 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.79 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.000828 |
| Esol solubility (mol/l) | 0.00000184 |
| Esol class | Moderately |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.000114 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.91 |
| Silicos-it solubility (mg/ml) | 0.00000553 |
| Silicos-it solubility (mol/l) | 1.23E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.877 |
| Logd | 4.202 |
| Logp | 4.325 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.12E-05 |
| Ppb | 0.997 |
| Vdss | 0.644 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.366 |
| Cyp1a2-sub | 0.376 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.119 |
| Cl | 11.431 |
| T12 | 0.316 |
| H-ht | 0.669 |
| Dili | 0.974 |
| Roa | 0.19 |
| Fdamdd | 0.909 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.035 |
| Bcf | 2.154 |
| Igc50 | 4.925 |
| Lc50 | 5.985 |
| Lc50dm | 6.554 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.054 |
| Nr-ahr | 0.37 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.589 |
| Nr-er-lbd | 0.157 |
| Nr-ppar-gamma | 0.117 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.095 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.489 |
| Vol | 456.969 |
| Dense | 0.983 |
| Flex | 0.333 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.483 |
| Synth | 3.431 |
| Fsp3 | 0.231 |
| Mce-18 | 71.875 |
| Natural product-likeness | -0.25 |
| Alarm nmr | 3 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |