| General Information | |
|---|---|
| ZINC ID | ZINC000103252268 |
| Molecular Weight (Da) | 469 |
| SMILES | N#Cc1cc(F)ccc1-c1noc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CCO)n1 |
| Molecular Formula | C26F1N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.582 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 3.544 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 116.97 |
| 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 | 0.89027845 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.25 |
| Xlogp3 | 3.39 |
| Wlogp | 4.65 |
| Mlogp | 2.6 |
| Silicos-it log p | 4.49 |
| Consensus log p | 3.68 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 6.39E-03 |
| Esol solubility (mol/l) | 1.36E-05 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 1.40E-03 |
| Ali solubility (mol/l) | 2.98E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.9 |
| Silicos-it solubility (mg/ml) | 5.88E-07 |
| Silicos-it solubility (mol/l) | 1.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.76 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.285 |
| Logd | 3.192 |
| Logp | 3.697 |
| F (20%) | 0.001 |
| F (30%) | 0.106 |
| Mdck | 1.18E-05 |
| Ppb | 0.9892 |
| Vdss | 0.593 |
| Fu | 0.0138 |
| Cyp1a2-inh | 0.947 |
| Cyp1a2-sub | 0.137 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.06 |
| Cl | 6.649 |
| T12 | 0.159 |
| H-ht | 0.993 |
| Dili | 0.981 |
| Roa | 0.316 |
| Fdamdd | 0.947 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.95 |
| Bcf | 1.201 |
| Igc50 | 4.055 |
| Lc50 | 4.836 |
| Lc50dm | 5.273 |
| Nr-ar | 0.086 |
| Nr-ar-lbd | 0.765 |
| Nr-ahr | 0.966 |
| Nr-aromatase | 0.512 |
| Nr-er | 0.366 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.896 |
| Sr-are | 0.863 |
| Sr-atad5 | 0.117 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.89 |
| Vol | 465.981 |
| Dense | 1.007 |
| Flex | 28 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.364 |
| Fsp3 | 2.557 |
| Mce-18 | 0.154 |
| Natural product-likeness | 27 |
| Alarm nmr | -1.891 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |