| General Information | |
|---|---|
| ZINC ID | ZINC000040881220 |
| Molecular Weight (Da) | 494 |
| SMILES | O=C(NCC1CCCCC1)N1CCN([C@@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1 |
| Molecular Formula | C26Cl1F3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.7 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 7.243 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 0.81089979 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.53 |
| Xlogp3 | 6.44 |
| Wlogp | 6.42 |
| Mlogp | 5.19 |
| Silicos-it log p | 5.49 |
| Consensus log p | 5.61 |
| Esol log s | -6.69 |
| Esol solubility (mg/ml) | 0.0001 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -6.98 |
| Ali solubility (mg/ml) | 0.0000516 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000598 |
| Silicos-it solubility (mol/l) | 1.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.055 |
| Logd | 4.807 |
| Logp | 6.021 |
| F (20%) | 0.017 |
| F (30%) | 0.101 |
| Mdck | - |
| Ppb | 97.65% |
| Vdss | 3.584 |
| Fu | 0.41% |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.935 |
| Cl | 6.091 |
| T12 | 0.008 |
| H-ht | 0.971 |
| Dili | 0.397 |
| Roa | 0.053 |
| Fdamdd | 0.946 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.887 |
| Bcf | 1.767 |
| Igc50 | 4.993 |
| Lc50 | 6.687 |
| Lc50dm | 5.601 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.071 |
| Nr-aromatase | 0.524 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.157 |
| Sr-mmp | 0.663 |
| Sr-p53 | 0.633 |
| Vol | 480.765 |
| Dense | 1.026 |
| Flex | 0.32 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.526 |
| Synth | 2.826 |
| Fsp3 | 0.5 |
| Mce-18 | 84.308 |
| Natural product-likeness | -1.451 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |