| General Information | |
|---|---|
| ZINC ID | ZINC000071317411 |
| Molecular Weight (Da) | 486 |
| SMILES | C[C@H](O)C1(CNC(=O)c2cc3cc(C#N)ccc3n2Cc2cccc(OC(F)(F)F)c2)CCCC1 |
| Molecular Formula | C26F3N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.687 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 6.614 |
| Activity (Ki) in nM | 5.1286 |
| Polar Surface Area (PSA) | 87.28 |
| 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 | 0.887 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.05 |
| Xlogp3 | 5.54 |
| Wlogp | 6.39 |
| Mlogp | 2.58 |
| Silicos-it log p | 5.12 |
| Consensus log p | 4.74 |
| Esol log s | -6.06 |
| Esol solubility (mg/ml) | 0.00042 |
| Esol solubility (mol/l) | 0.00000086 |
| Esol class | Poorly sol |
| Ali log s | -7.13 |
| Ali solubility (mg/ml) | 0.0000357 |
| Ali solubility (mol/l) | 7.36E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 0.000013 |
| Silicos-it solubility (mol/l) | 2.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| Lipinski number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.989 |
| Logd | 4.059 |
| Logp | 5.587 |
| F (20%) | 0.057 |
| F (30%) | 0.028 |
| Mdck | - |
| Ppb | 99.37% |
| Vdss | 1.07 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.442 |
| Cyp1a2-sub | 0.26 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.071 |
| Cl | 8.303 |
| T12 | 0.085 |
| H-ht | 0.969 |
| Dili | 0.143 |
| Roa | 0.344 |
| Fdamdd | 0.975 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.862 |
| Bcf | 1.208 |
| Igc50 | 4.44 |
| Lc50 | 5.557 |
| Lc50dm | 6.309 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.331 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.661 |
| Sr-are | 0.471 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.291 |
| Sr-mmp | 0.739 |
| Sr-p53 | 0.925 |
| Vol | 475.225 |
| Dense | 1.021 |
| Flex | 0.391 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.486 |
| Synth | 3.358 |
| Fsp3 | 0.385 |
| Mce-18 | 88.5 |
| Natural product-likeness | -1.033 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |