| General Information | |
|---|---|
| ZINC ID | ZINC000143691635 |
| Molecular Weight (Da) | 376 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccc(Cl)cc2)no1 |
| Molecular Formula | C20Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.638 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.899 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 58.37 |
| 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 | 0.94463366 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.73 |
| Xlogp3 | 4.66 |
| Wlogp | 3.9 |
| Mlogp | 2.84 |
| Silicos-it log p | 3.94 |
| Consensus log p | 3.81 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 0.00356 |
| Esol solubility (mol/l) | 0.00000948 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 0.000917 |
| Ali solubility (mol/l) | 0.00000244 |
| Ali class | Moderately |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 0.000142 |
| Silicos-it solubility (mol/l) | 0.00000037 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.687 |
| Logd | 4.341 |
| Logp | 4.192 |
| F (20%) | 0.002 |
| F (30%) | 0.022 |
| Mdck | 9.47E-06 |
| Ppb | 0.9693 |
| Vdss | 0.868 |
| Fu | 0.031 |
| Cyp1a2-inh | 0.45 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.403 |
| Cl | 3.454 |
| T12 | 0.484 |
| H-ht | 0.965 |
| Dili | 0.915 |
| Roa | 0.63 |
| Fdamdd | 0.896 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.932 |
| Bcf | 2.714 |
| Igc50 | 4.531 |
| Lc50 | 6.2 |
| Lc50dm | 5.55 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.114 |
| Nr-aromatase | 0.473 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.251 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.226 |
| Sr-mmp | 0.498 |
| Sr-p53 | 0.229 |
| Vol | 378.77 |
| Dense | 0.99 |
| Flex | 0.263 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.88 |
| Synth | 3.488 |
| Fsp3 | 0.5 |
| Mce-18 | 63.333 |
| Natural product-likeness | -1.047 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |