| General Information | |
|---|---|
| ZINC ID | ZINC000040918046 |
| Molecular Weight (Da) | 440 |
| SMILES | CC(C)n1ccc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21 |
| Molecular Formula | C23Cl1F1N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.101 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.511 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 59.98 |
| 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 | 0.74512392 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.35 |
| Xlogp3 | 4.97 |
| Wlogp | 5.88 |
| Mlogp | 3.95 |
| Silicos-it log p | 4.51 |
| Consensus log p | 4.73 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 5.39E-04 |
| Esol solubility (mol/l) | 1.22E-06 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 4.73E-04 |
| Ali solubility (mol/l) | 1.08E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.69 |
| Silicos-it solubility (mg/ml) | 9.06E-06 |
| Silicos-it solubility (mol/l) | 2.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| 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 | 2 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.369 |
| Logd | 4.475 |
| Logp | 5.56 |
| F (20%) | 0.001 |
| F (30%) | 0.026 |
| Mdck | 2.35E-05 |
| Ppb | 0.9831 |
| Vdss | 3.431 |
| Fu | 0.02 |
| Cyp1a2-inh | 0.72 |
| Cyp1a2-sub | 0.785 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.091 |
| Cl | 4.26 |
| T12 | 0.032 |
| H-ht | 0.99 |
| Dili | 0.979 |
| Roa | 0.789 |
| Fdamdd | 0.835 |
| Skinsen | 0.539 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.92 |
| Bcf | 2.703 |
| Igc50 | 4.296 |
| Lc50 | 4.807 |
| Lc50dm | 6.135 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.811 |
| Sr-atad5 | 0.097 |
| Sr-hse | 0.702 |
| Sr-mmp | 0.438 |
| Sr-p53 | 0.845 |
| Vol | 424.906 |
| Dense | 1.034 |
| Flex | 27 |
| Nstereo | 0.148 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.399 |
| Fsp3 | 2.753 |
| Mce-18 | 0.348 |
| Natural product-likeness | 62.71 |
| Alarm nmr | -2.048 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |