| General Information | |
|---|---|
| ZINC ID | ZINC000103247961 |
| Molecular Weight (Da) | 483 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1 |
| Molecular Formula | C24Cl1F3N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.857 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.831 |
| Activity (Ki) in nM | 2398.833 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.86643546 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.94 |
| Xlogp3 | 5.49 |
| Wlogp | 6.93 |
| Mlogp | 4.09 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.19 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 0.000384 |
| Esol solubility (mol/l) | 0.00000079 |
| Esol class | Poorly sol |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 0.0000861 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.41 |
| Silicos-it solubility (mg/ml) | 0.0000186 |
| Silicos-it solubility (mol/l) | 3.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| 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 | 4.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.242 |
| Logd | 4.438 |
| Logp | 6.261 |
| F (20%) | 0.009 |
| F (30%) | 0.003 |
| Mdck | 1.87E-05 |
| Ppb | 0.985 |
| Vdss | 1.183 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.281 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.588 |
| T12 | 0.011 |
| H-ht | 0.857 |
| Dili | 0.876 |
| Roa | 0.901 |
| Fdamdd | 0.9 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.544 |
| Bcf | 1.685 |
| Igc50 | 5.084 |
| Lc50 | 6.246 |
| Lc50dm | 6.688 |
| Nr-ar | 0.454 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.181 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.313 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.711 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.329 |
| Sr-mmp | 0.833 |
| Sr-p53 | 0.86 |
| Vol | 452.757 |
| Dense | 1.065 |
| Flex | 0.292 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 0.567 |
| Synth | 3.328 |
| Fsp3 | 0.5 |
| Mce-18 | 90.278 |
| Natural product-likeness | -0.819 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |