| General Information | |
|---|---|
| ZINC ID | ZINC000071318506 |
| Molecular Weight (Da) | 405 |
| SMILES | Cc1ccc(F)cc1Cn1c(C(=O)NCC2(CO)CCC2)cc2cc(C#N)ccc21 |
| Molecular Formula | C24F1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.351 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.352 |
| Activity (Ki) in nM | 4.8978 |
| Polar Surface Area (PSA) | 78.05 |
| 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 | 0.88 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.94 |
| Xlogp3 | 3.85 |
| Wlogp | 4.32 |
| Mlogp | 2.78 |
| Silicos-it log p | 4.95 |
| Consensus log p | 3.77 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00833 |
| Esol solubility (mol/l) | 0.0000205 |
| Esol class | Moderately |
| Ali log s | -5.19 |
| Ali solubility (mg/ml) | 0.00265 |
| Ali solubility (mol/l) | 0.00000653 |
| Ali class | Moderately |
| Silicos-it logsw | -7.38 |
| Silicos-it solubility (mg/ml) | 0.0000168 |
| Silicos-it solubility (mol/l) | 4.15E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.897 |
| Logd | 3.545 |
| Logp | 4.209 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.11% |
| Vdss | 0.505 |
| Fu | 2.89% |
| Cyp1a2-inh | 0.791 |
| Cyp1a2-sub | 0.24 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.072 |
| Cl | 8.091 |
| T12 | 0.077 |
| H-ht | 0.895 |
| Dili | 0.078 |
| Roa | 0.069 |
| Fdamdd | 0.964 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.33 |
| Bcf | 0.6 |
| Igc50 | 3.596 |
| Lc50 | 4.507 |
| Lc50dm | 5.458 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.851 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.152 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.406 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.097 |
| Sr-mmp | 0.398 |
| Sr-p53 | 0.756 |
| Vol | 419.708 |
| Dense | 0.965 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.653 |
| Synth | 2.655 |
| Fsp3 | 0.333 |
| Mce-18 | 54 |
| Natural product-likeness | -1.604 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |