| General Information | |
|---|---|
| ZINC ID | ZINC000071317412 |
| 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 | 3.88 |
| Xlogp3 | 5.54 |
| Wlogp | 6.39 |
| Mlogp | 2.58 |
| Silicos-it log p | 5.12 |
| Consensus log p | 4.7 |
| 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 | -6.262 |
| Logd | 3.956 |
| Logp | 5.319 |
| F (20%) | 0.07 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 99.47% |
| Vdss | 1.04 |
| Fu | 0.60% |
| Cyp1a2-inh | 0.382 |
| Cyp1a2-sub | 0.359 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.071 |
| Cl | 7.488 |
| T12 | 0.07 |
| H-ht | 0.97 |
| Dili | 0.121 |
| Roa | 0.213 |
| Fdamdd | 0.978 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.77 |
| Bcf | 1.204 |
| Igc50 | 4.565 |
| Lc50 | 5.63 |
| Lc50dm | 6.6 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.832 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.275 |
| Sr-are | 0.314 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.306 |
| Sr-mmp | 0.654 |
| Sr-p53 | 0.913 |
| 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 |