| General Information | |
|---|---|
| ZINC ID | ZINC000013831245 |
| Molecular Weight (Da) | 418 |
| SMILES | O=C(NC1CCCCC1)c1cn(CCN2CCOCC2)c2cc(Cl)ccc2c1=O |
| Molecular Formula | C22Cl1N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.694 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.674 |
| Activity (Ki) in nM | 3.311 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.86070227 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.49 |
| Xlogp3 | 3.29 |
| Wlogp | 2.67 |
| Mlogp | 1.84 |
| Silicos-it log p | 3.6 |
| Consensus log p | 2.98 |
| Esol log s | -4.36 |
| Esol solubility (mg/ml) | 1.81E-02 |
| Esol solubility (mol/l) | 4.33E-05 |
| Esol class | Moderately |
| Ali log s | -4.3 |
| Ali solubility (mg/ml) | 2.09E-02 |
| Ali solubility (mol/l) | 5.01E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.74 |
| Silicos-it solubility (mg/ml) | 7.66E-04 |
| Silicos-it solubility (mol/l) | 1.83E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.51 |
| 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 | 1 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.369 |
| Logd | 3.083 |
| Logp | 3.63 |
| F (20%) | 0.008 |
| F (30%) | 0.025 |
| Mdck | 3.07E-05 |
| Ppb | 0.8229 |
| Vdss | 2.087 |
| Fu | 0.091 |
| Cyp1a2-inh | 0.238 |
| Cyp1a2-sub | 0.709 |
| Cyp2c19-inh | 0.669 |
| Cyp2c19-sub | 0.581 |
| Cl | 3.428 |
| T12 | 0.026 |
| H-ht | 0.366 |
| Dili | 0.669 |
| Roa | 0.687 |
| Fdamdd | 0.121 |
| Skinsen | 0.327 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.083 |
| Bcf | 0.56 |
| Igc50 | 3.19 |
| Lc50 | 3.649 |
| Lc50dm | 4.538 |
| Nr-ar | 0.115 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.591 |
| Nr-aromatase | 0.217 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.473 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.196 |
| Sr-mmp | 0.085 |
| Sr-p53 | 0.339 |
| Vol | 413.596 |
| Dense | 1.009 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.812 |
| Fsp3 | 2.333 |
| Mce-18 | 0.545 |
| Natural product-likeness | 54.353 |
| Alarm nmr | -1.521 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |