| General Information | |
|---|---|
| ZINC ID | ZINC000103266696 |
| Molecular Weight (Da) | 442 |
| SMILES | O=C(NC1CCCCCC1)c1cc(-c2ccc(F)cc2)cn(CCN2CCOCC2)c1=O |
| Molecular Formula | C25F1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.322 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.943 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.967 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.06 |
| Xlogp3 | 3.17 |
| Wlogp | 3.48 |
| Mlogp | 2.87 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.55 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 0.018 |
| Esol solubility (mol/l) | 0.0000407 |
| Esol class | Moderately |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 0.0295 |
| Ali solubility (mol/l) | 0.0000667 |
| Ali class | Moderately |
| Silicos-it logsw | -6.5 |
| Silicos-it solubility (mg/ml) | 0.00014 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.74 |
| 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 | 1 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.296 |
| Logd | 3.514 |
| Logp | 3.935 |
| F (20%) | 0.012 |
| F (30%) | 0.013 |
| Mdck | 3.53E-05 |
| Ppb | 0.8862 |
| Vdss | 1.621 |
| Fu | 0.0649 |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.407 |
| Cyp2c19-inh | 0.589 |
| Cyp2c19-sub | 0.242 |
| Cl | 5.683 |
| T12 | 0.018 |
| H-ht | 0.768 |
| Dili | 0.286 |
| Roa | 0.682 |
| Fdamdd | 0.079 |
| Skinsen | 0.249 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.178 |
| Bcf | 0.716 |
| Igc50 | 3.719 |
| Lc50 | 4.433 |
| Lc50dm | 5.847 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.114 |
| Nr-aromatase | 0.45 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.555 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.105 |
| Sr-mmp | 0.18 |
| Sr-p53 | 0.018 |
| Vol | 453.704 |
| Dense | 0.973 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.698 |
| Synth | 2.366 |
| Fsp3 | 0.52 |
| Mce-18 | 54.158 |
| Natural product-likeness | -1.501 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |