| General Information | |
|---|---|
| ZINC ID | ZINC000038466835 |
| Molecular Weight (Da) | 403 |
| SMILES | c1ccc(CCc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1 |
| Molecular Formula | C24N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.285 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.644 |
| Activity (Ki) in nM | 6760.83 |
| Polar Surface Area (PSA) | 56.32 |
| 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 | 0.92530649 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.97 |
| Xlogp3 | 3.73 |
| Wlogp | 3.43 |
| Mlogp | 2.78 |
| Silicos-it log p | 4.23 |
| Consensus log p | 3.63 |
| Esol log s | -4.72 |
| Esol solubility (mg/ml) | 0.00773 |
| Esol solubility (mol/l) | 0.0000192 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.01 |
| Ali solubility (mol/l) | 0.0000249 |
| Ali class | Moderately |
| Silicos-it logsw | -7.69 |
| Silicos-it solubility (mg/ml) | 0.00000829 |
| Silicos-it solubility (mol/l) | 2.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.313 |
| Logd | 3.952 |
| Logp | 4.06 |
| F (20%) | 0.018 |
| F (30%) | 0.11 |
| Mdck | - |
| Ppb | 95.88% |
| Vdss | 3.454 |
| Fu | 2.20% |
| Cyp1a2-inh | 0.789 |
| Cyp1a2-sub | 0.345 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.066 |
| Cl | 7.629 |
| T12 | 0.097 |
| H-ht | 0.668 |
| Dili | 0.947 |
| Roa | 0.643 |
| Fdamdd | 0.272 |
| Skinsen | 0.134 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.336 |
| Bcf | 1.15 |
| Igc50 | 3.22 |
| Lc50 | 3.415 |
| Lc50dm | 3.64 |
| Nr-ar | 0.363 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.858 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.856 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.875 |
| Sr-atad5 | 0.275 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.061 |
| Sr-p53 | 0.039 |
| Vol | 418.717 |
| Dense | 0.961 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.471 |
| Synth | 2.357 |
| Fsp3 | 0.333 |
| Mce-18 | 51.75 |
| Natural product-likeness | -1.676 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |