| General Information | |
|---|---|
| ZINC ID | ZINC000103247960 |
| Molecular Weight (Da) | 497 |
| SMILES | Cc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1CCCCC1 |
| Molecular Formula | C26Cl1F3N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.883 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 6.889 |
| Activity (Ki) in nM | 9.5499 |
| Polar Surface Area (PSA) | 54.26 |
| 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 | 0.805 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.58 |
| Ilogp | 4.35 |
| Xlogp3 | 6.47 |
| Wlogp | 7.9 |
| Mlogp | 4.68 |
| Silicos-it log p | 6.15 |
| Consensus log p | 5.91 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 0.0000835 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000196 |
| Ali solubility (mol/l) | 3.94E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.49 |
| Silicos-it solubility (mg/ml) | 0.0000162 |
| Silicos-it solubility (mol/l) | 3.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.425 |
| Logd | 4.897 |
| Logp | 7.207 |
| F (20%) | 0.98 |
| F (30%) | 0.375 |
| Mdck | - |
| Ppb | 98.90% |
| Vdss | 2.029 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.211 |
| Cyp1a2-sub | 0.502 |
| Cyp2c19-inh | 0.828 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.256 |
| T12 | 0.007 |
| H-ht | 0.877 |
| Dili | 0.576 |
| Roa | 0.67 |
| Fdamdd | 0.916 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.637 |
| Bcf | 1.375 |
| Igc50 | 5.346 |
| Lc50 | 6.383 |
| Lc50dm | 6.706 |
| Nr-ar | 0.198 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.227 |
| Nr-aromatase | 0.809 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.488 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.215 |
| Sr-mmp | 0.848 |
| Sr-p53 | 0.826 |
| Vol | 481.195 |
| Dense | 1.031 |
| Flex | 0.292 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.481 |
| Synth | 3.319 |
| Fsp3 | 0.577 |
| Mce-18 | 93.22 |
| Natural product-likeness | -1.034 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |