| General Information | |
|---|---|
| ZINC ID | ZINC000019708434 |
| Molecular Weight (Da) | 448 |
| SMILES | CCCNC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 |
| Molecular Formula | C26N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.397 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 4.51 |
| Activity (Ki) in nM | 3981.07 |
| Polar Surface Area (PSA) | 81.49 |
| 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 | 0.78735947 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.77 |
| Xlogp3 | 3.28 |
| Wlogp | 2.72 |
| Mlogp | 2.31 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.25 |
| Esol log s | -4.49 |
| Esol solubility (mg/ml) | 0.0145 |
| Esol solubility (mol/l) | 0.0000325 |
| Esol class | Moderately |
| Ali log s | -4.67 |
| Ali solubility (mg/ml) | 0.00965 |
| Ali solubility (mol/l) | 0.0000216 |
| Ali class | Moderately |
| Silicos-it logsw | -7.22 |
| Silicos-it solubility (mg/ml) | 0.0000268 |
| Silicos-it solubility (mol/l) | 5.98E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.7 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.326 |
| Logd | 3.321 |
| Logp | 4.122 |
| F (20%) | 0.006 |
| F (30%) | 0.034 |
| Mdck | - |
| Ppb | 95.23% |
| Vdss | 0.824 |
| Fu | 3.01% |
| Cyp1a2-inh | 0.06 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.781 |
| Cl | 7.019 |
| T12 | 0.561 |
| H-ht | 0.975 |
| Dili | 0.914 |
| Roa | 0.933 |
| Fdamdd | 0.909 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.586 |
| Bcf | 0.551 |
| Igc50 | 2.432 |
| Lc50 | 3.89 |
| Lc50dm | 3.508 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.107 |
| Nr-aromatase | 0.056 |
| Nr-er | 0.595 |
| Nr-er-lbd | 0.763 |
| Nr-ppar-gamma | 0.895 |
| Sr-are | 0.715 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.401 |
| Sr-p53 | 0.874 |
| Vol | 472.862 |
| Dense | 0.946 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.757 |
| Synth | 2.746 |
| Fsp3 | 0.5 |
| Mce-18 | 56.615 |
| Natural product-likeness | -1.444 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |