| General Information | |
|---|---|
| ZINC ID | ZINC000013782398 |
| Molecular Weight (Da) | 367 |
| SMILES | C1=C(CCN2CCOCC2)c2ccccc2/C1=Cc1cccc2ccccc12 |
| Molecular Formula | C26N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.213 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.884 |
| Activity (Ki) in nM | 131.826 |
| Polar Surface Area (PSA) | 12.47 |
| 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 | 1.04878282 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.05 |
| Xlogp3 | 5.03 |
| Wlogp | 5.01 |
| Mlogp | 4.4 |
| Silicos-it log p | 5.99 |
| Consensus log p | 4.9 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00132 |
| Esol solubility (mol/l) | 0.00000358 |
| Esol class | Moderately |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 0.00341 |
| Ali solubility (mol/l) | 0.00000927 |
| Ali class | Moderately |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000264 |
| Silicos-it solubility (mol/l) | 7.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.657 |
| Logd | 4.415 |
| Logp | 5.397 |
| F (20%) | 0.761 |
| F (30%) | 0.026 |
| Mdck | 1.15E-05 |
| Ppb | 0.9794 |
| Vdss | 1.977 |
| Fu | 0.0065 |
| Cyp1a2-inh | 0.929 |
| Cyp1a2-sub | 0.838 |
| Cyp2c19-inh | 0.696 |
| Cyp2c19-sub | 0.288 |
| Cl | 9.771 |
| T12 | 0.013 |
| H-ht | 0.963 |
| Dili | 0.772 |
| Roa | 0.903 |
| Fdamdd | 0.499 |
| Skinsen | 0.838 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.937 |
| Bcf | 2.002 |
| Igc50 | 4.13 |
| Lc50 | 4.989 |
| Lc50dm | 4.491 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.059 |
| Nr-ahr | 0.853 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.827 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.904 |
| Sr-atad5 | 0.338 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.344 |
| Sr-p53 | 0.72 |
| Vol | 408.892 |
| Dense | 0.898 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.604 |
| Synth | 2.435 |
| Fsp3 | 0.231 |
| Mce-18 | 51.75 |
| Natural product-likeness | -0.466 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |