| General Information | |
|---|---|
| ZINC ID | ZINC000016570131 |
| Molecular Weight (Da) | 468 |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(F)cc1)C(=O)[C@@H](C)Cl |
| Molecular Formula | C26Cl1F1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.843 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 5.254 |
| Activity (Ki) in nM | 162.181 |
| Polar Surface Area (PSA) | 45.55 |
| 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 | 1.02056694 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.23 |
| Xlogp3 | 4.89 |
| Wlogp | 5.02 |
| Mlogp | 3.76 |
| Silicos-it log p | 4.5 |
| Consensus log p | 4.48 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.00115 |
| Esol solubility (mol/l) | 0.00000246 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 0.00122 |
| Ali solubility (mol/l) | 0.00000262 |
| Ali class | Moderately |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 0.0000112 |
| Silicos-it solubility (mol/l) | 2.39E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.571 |
| Logd | 3.886 |
| Logp | 5.069 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.42% |
| Vdss | 0.506 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.055 |
| Cyp1a2-sub | 0.848 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.93 |
| Cl | 3.425 |
| T12 | 0.093 |
| H-ht | 0.902 |
| Dili | 0.965 |
| Roa | 0.046 |
| Fdamdd | 0.951 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.076 |
| Bcf | 1.699 |
| Igc50 | 4.22 |
| Lc50 | 5.796 |
| Lc50dm | 4.753 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.277 |
| Nr-ahr | 0.16 |
| Nr-aromatase | 0.72 |
| Nr-er | 0.424 |
| Nr-er-lbd | 0.316 |
| Nr-ppar-gamma | 0.778 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.056 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.303 |
| Vol | 469.511 |
| Dense | 0.995 |
| Flex | 0.391 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.442 |
| Synth | 3.306 |
| Fsp3 | 0.308 |
| Mce-18 | 73.412 |
| Natural product-likeness | -1.179 |
| Alarm nmr | 0 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |