| General Information | |
|---|---|
| ZINC ID | ZINC000013782399 |
| Molecular Weight (Da) | 382 |
| SMILES | CC1=C(CCN2CCOCC2)c2ccccc2/C1=Cc1cccc2ccccc12 |
| Molecular Formula | C27N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.495 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.33 |
| Activity (Ki) in nM | 660.693 |
| 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 | 0.90979522 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.13 |
| Xlogp3 | 4.95 |
| Wlogp | 5.4 |
| Mlogp | 4.6 |
| Silicos-it log p | 6.48 |
| Consensus log p | 5.11 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.0013 |
| Esol solubility (mol/l) | 0.0000034 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.00428 |
| Ali solubility (mol/l) | 0.0000112 |
| Ali class | Moderately |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 0.00000069 |
| Silicos-it solubility (mol/l) | 1.82E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.009 |
| Logd | 4.603 |
| Logp | 5.67 |
| F (20%) | 0.953 |
| F (30%) | 0.746 |
| Mdck | 1.31E-05 |
| Ppb | 0.968 |
| Vdss | 3.401 |
| Fu | 0.0075 |
| Cyp1a2-inh | 0.853 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.067 |
| Cl | 9.451 |
| T12 | 0.009 |
| H-ht | 0.359 |
| Dili | 0.551 |
| Roa | 0.842 |
| Fdamdd | 0.966 |
| Skinsen | 0.107 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.424 |
| Bcf | 2.313 |
| Igc50 | 4.341 |
| Lc50 | 5.426 |
| Lc50dm | 5.646 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.75 |
| Nr-ahr | 0.759 |
| Nr-aromatase | 0.779 |
| Nr-er | 0.402 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.579 |
| Sr-hse | 0.691 |
| Sr-mmp | 0.404 |
| Sr-p53 | 0.905 |
| Vol | 426.188 |
| Dense | 0.894 |
| 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 | 0.559 |
| Synth | 2.38 |
| Fsp3 | 0.259 |
| Mce-18 | 53.647 |
| Natural product-likeness | -0.832 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |