| General Information | |
|---|---|
| ZINC ID | ZINC000299835679 |
| Molecular Weight (Da) | 476 |
| SMILES | C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 |
| Molecular Formula | C27F1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.998 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 5.868 |
| Activity (Ki) in nM | 0.955 |
| Polar Surface Area (PSA) | 92.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.76104784 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.3 |
| Ilogp | 4 |
| Xlogp3 | 5.27 |
| Wlogp | 6.04 |
| Mlogp | 4.66 |
| Silicos-it log p | 6.37 |
| Consensus log p | 5.27 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 0.000322 |
| Esol solubility (mol/l) | 0.00000067 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 0.0000525 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 0.00000068 |
| Silicos-it solubility (mol/l) | 1.45E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.96 |
| Logd | 4.396 |
| Logp | 5.837 |
| F (20%) | 0.094 |
| F (30%) | 0.051 |
| Mdck | 1.97E-05 |
| Ppb | 0.9795 |
| Vdss | 2.287 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.332 |
| Cyp1a2-sub | 0.122 |
| Cyp2c19-inh | 0.797 |
| Cyp2c19-sub | 0.067 |
| Cl | 3.757 |
| T12 | 0.009 |
| H-ht | 0.969 |
| Dili | 0.879 |
| Roa | 0.206 |
| Fdamdd | 0.769 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.46 |
| Bcf | 1.416 |
| Igc50 | 4.86 |
| Lc50 | 5.713 |
| Lc50dm | 6.581 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.584 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.652 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.973 |
| Sr-are | 0.71 |
| Sr-atad5 | 0.17 |
| Sr-hse | 0.67 |
| Sr-mmp | 0.862 |
| Sr-p53 | 0.89 |
| Vol | 478.912 |
| Dense | 0.992 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.407 |
| Synth | 2.523 |
| Fsp3 | 0.296 |
| Mce-18 | 63.257 |
| Natural product-likeness | -1.619 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |