| General Information | |
|---|---|
| ZINC ID | ZINC000103247914 |
| Molecular Weight (Da) | 469 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1 |
| Molecular Formula | C23Cl1F3N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.387 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.25 |
| Activity (Ki) in nM | 2089.296 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.737 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.82 |
| Xlogp3 | 4.97 |
| Wlogp | 6.33 |
| Mlogp | 3.89 |
| Silicos-it log p | 5.42 |
| Consensus log p | 4.89 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.0011 |
| Esol solubility (mol/l) | 0.00000236 |
| Esol class | Moderately |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 0.00029 |
| Ali solubility (mol/l) | 0.00000061 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.28 |
| Silicos-it solubility (mg/ml) | 0.0000248 |
| Silicos-it solubility (mol/l) | 0.00000005 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.419 |
| Logd | 4.288 |
| Logp | 5.848 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 1.74E-05 |
| Ppb | 0.9825 |
| Vdss | 1.199 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.52 |
| Cyp1a2-sub | 0.254 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.073 |
| Cl | 3.247 |
| T12 | 0.015 |
| H-ht | 0.847 |
| Dili | 0.854 |
| Roa | 0.89 |
| Fdamdd | 0.904 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.528 |
| Bcf | 2.065 |
| Igc50 | 5.029 |
| Lc50 | 6.236 |
| Lc50dm | 6.741 |
| Nr-ar | 0.229 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.379 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.296 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.651 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.326 |
| Sr-mmp | 0.724 |
| Sr-p53 | 0.835 |
| Vol | 435.461 |
| Dense | 1.075 |
| Flex | 0.364 |
| 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 | 0.608 |
| Synth | 3.301 |
| Fsp3 | 0.478 |
| Mce-18 | 88.235 |
| Natural product-likeness | -1.035 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |