| General Information | |
|---|---|
| ZINC ID | ZINC000000900957 |
| Molecular Weight (Da) | 503 |
| SMILES | COc1ccccc1N1CCN(C(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1 |
| Molecular Formula | C25F3N4O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.146 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 5.795 |
| Activity (Ki) in nM | 2290.87 |
| Polar Surface Area (PSA) | 83.86 |
| 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 | 1.078 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.8 |
| Xlogp3 | 5.12 |
| Wlogp | 5.39 |
| Mlogp | 3.05 |
| Silicos-it log p | 4.69 |
| Consensus log p | 4.41 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.000465 |
| Esol solubility (mol/l) | 0.00000092 |
| Esol class | Poorly sol |
| Ali log s | -6.63 |
| Ali solubility (mg/ml) | 0.000119 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.8 |
| Silicos-it solubility (mg/ml) | 0.00000804 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.553 |
| Logd | 4.222 |
| Logp | 4.999 |
| F (20%) | 0.004 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 99.41% |
| Vdss | 0.802 |
| Fu | 1.29% |
| Cyp1a2-inh | 0.689 |
| Cyp1a2-sub | 0.73 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.152 |
| Cl | 4.953 |
| T12 | 0.046 |
| H-ht | 0.969 |
| Dili | 0.945 |
| Roa | 0.715 |
| Fdamdd | 0.783 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.914 |
| Bcf | 1.198 |
| Igc50 | 4.213 |
| Lc50 | 5.21 |
| Lc50dm | 6.182 |
| Nr-ar | 0.376 |
| Nr-ar-lbd | 0.171 |
| Nr-ahr | 0.807 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.379 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.508 |
| Sr-are | 0.923 |
| Sr-atad5 | 0.063 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.517 |
| Sr-p53 | 0.724 |
| Vol | 478.645 |
| Dense | 1.049 |
| Flex | 0.32 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.349 |
| Synth | 2.822 |
| Fsp3 | 0.32 |
| Mce-18 | 81.061 |
| Natural product-likeness | -1.708 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |