| General Information | |
|---|---|
| ZINC ID | ZINC000103263602 |
| Molecular Weight (Da) | 449 |
| SMILES | COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)c2)cc1 |
| Molecular Formula | C27F1N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.304 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.684 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 1.061 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.94 |
| Xlogp3 | 4.97 |
| Wlogp | 5.58 |
| Mlogp | 4.13 |
| Silicos-it log p | 5.49 |
| Consensus log p | 4.82 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 0.000908 |
| Esol solubility (mol/l) | 0.00000202 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000475 |
| Ali solubility (mol/l) | 0.00000106 |
| Ali class | Moderately |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 0.00000128 |
| Silicos-it solubility (mol/l) | 2.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.776 |
| Logd | 4.156 |
| Logp | 5.459 |
| F (20%) | 0.035 |
| F (30%) | 0.519 |
| Mdck | 2.23E-05 |
| Ppb | 0.9825 |
| Vdss | 2.061 |
| Fu | 0.0069 |
| Cyp1a2-inh | 0.214 |
| Cyp1a2-sub | 0.41 |
| Cyp2c19-inh | 0.503 |
| Cyp2c19-sub | 0.067 |
| Cl | 5.117 |
| T12 | 0.019 |
| H-ht | 0.574 |
| Dili | 0.599 |
| Roa | 0.265 |
| Fdamdd | 0.822 |
| Skinsen | 0.276 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.19 |
| Bcf | 1.302 |
| Igc50 | 5.049 |
| Lc50 | 5.61 |
| Lc50dm | 6.601 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.241 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.416 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.769 |
| Sr-are | 0.617 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.582 |
| Sr-mmp | 0.748 |
| Sr-p53 | 0.27 |
| Vol | 469.389 |
| Dense | 0.955 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.53 |
| Synth | 2.184 |
| Fsp3 | 0.333 |
| Mce-18 | 52.556 |
| Natural product-likeness | -1.167 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |