| General Information | |
|---|---|
| ZINC ID | ZINC000103266699 |
| Molecular Weight (Da) | 445 |
| SMILES | O=C(NC1CCCCCC1)c1cc(/C=C/c2ccccc2)cn(Cc2ccc(F)cc2)c1=O |
| Molecular Formula | C28F1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.16 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 6.168 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.145 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.65 |
| Xlogp3 | 5.64 |
| Wlogp | 5.86 |
| Mlogp | 4.82 |
| Silicos-it log p | 6.04 |
| Consensus log p | 5.4 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000361 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -6.48 |
| Ali solubility (mg/ml) | 0.000148 |
| Ali solubility (mol/l) | 0.00000033 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.51 |
| Silicos-it solubility (mg/ml) | 0.00000137 |
| Silicos-it solubility (mol/l) | 3.08E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.954 |
| Logd | 4.323 |
| Logp | 5.387 |
| F (20%) | 0.466 |
| F (30%) | 0.983 |
| Mdck | 1.90E-05 |
| Ppb | 0.9879 |
| Vdss | 2.013 |
| Fu | 0.0029 |
| Cyp1a2-inh | 0.324 |
| Cyp1a2-sub | 0.074 |
| Cyp2c19-inh | 0.711 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.47 |
| T12 | 0.019 |
| H-ht | 0.879 |
| Dili | 0.691 |
| Roa | 0.233 |
| Fdamdd | 0.722 |
| Skinsen | 0.721 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.118 |
| Bcf | 1.533 |
| Igc50 | 5.054 |
| Lc50 | 5.652 |
| Lc50dm | 6.447 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.801 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.844 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.892 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.817 |
| Sr-hse | 0.62 |
| Sr-mmp | 0.829 |
| Sr-p53 | 0.853 |
| Vol | 475.259 |
| Dense | 0.935 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.499 |
| Synth | 2.359 |
| Fsp3 | 0.286 |
| Mce-18 | 50.167 |
| Natural product-likeness | -0.922 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |