| General Information | |
|---|---|
| ZINC ID | ZINC000049877943 |
| Molecular Weight (Da) | 607 |
| SMILES | CC(C)(C)C(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1 |
| Molecular Formula | C27F6N2O5S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.156 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 41 |
| LogP | 5.404 |
| Activity (Ki) in nM | 7.9433 |
| Polar Surface Area (PSA) | 92.37 |
| 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 | 0.934 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.65 |
| Xlogp3 | 5.11 |
| Wlogp | 7.94 |
| Mlogp | 4.16 |
| Silicos-it log p | 4.89 |
| Consensus log p | 5.35 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 0.000255 |
| Esol solubility (mol/l) | 0.00000042 |
| Esol class | Poorly sol |
| Ali log s | -6.79 |
| Ali solubility (mg/ml) | 0.0000976 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.3 |
| Silicos-it solubility (mg/ml) | 0.0000304 |
| Silicos-it solubility (mol/l) | 5.01E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.37 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.747 |
| Logd | 4.618 |
| Logp | 5.479 |
| F (20%) | 0.848 |
| F (30%) | 0.209 |
| Mdck | - |
| Ppb | 99.29% |
| Vdss | 0.918 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.31 |
| Cyp2c19-inh | 0.693 |
| Cyp2c19-sub | 0.743 |
| Cl | 4.491 |
| T12 | 0.006 |
| H-ht | 0.983 |
| Dili | 0.959 |
| Roa | 0.556 |
| Fdamdd | 0.919 |
| Skinsen | 0.011 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.858 |
| Bcf | 1.259 |
| Igc50 | 4.486 |
| Lc50 | 6.169 |
| Lc50dm | 6.718 |
| Nr-ar | 0.111 |
| Nr-ar-lbd | 0.719 |
| Nr-ahr | 0.126 |
| Nr-aromatase | 0.767 |
| Nr-er | 0.364 |
| Nr-er-lbd | 0.087 |
| Nr-ppar-gamma | 0.077 |
| Sr-are | 0.874 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.803 |
| Sr-p53 | 0.601 |
| Vol | 541.09 |
| Dense | 1.12 |
| Flex | 0.4 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.262 |
| Synth | 3.5 |
| Fsp3 | 0.481 |
| Mce-18 | 117.25 |
| Natural product-likeness | -1.19 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |