| General Information | |
|---|---|
| ZINC ID | ZINC000071317693 |
| Molecular Weight (Da) | 386 |
| SMILES | O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21 |
| Molecular Formula | C25N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.365 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 4.166 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 53.43 |
| 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 | 1.001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.52 |
| Xlogp3 | 4.49 |
| Wlogp | 4.04 |
| Mlogp | 3.48 |
| Silicos-it log p | 4.03 |
| Consensus log p | 3.91 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 0.00205 |
| Esol solubility (mol/l) | 0.00000531 |
| Esol class | Moderately |
| Ali log s | -5.33 |
| Ali solubility (mg/ml) | 0.0018 |
| Ali solubility (mol/l) | 0.00000465 |
| Ali class | Moderately |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000504 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.491 |
| Logd | 4.047 |
| Logp | 4.454 |
| F (20%) | 0.974 |
| F (30%) | 0.031 |
| Mdck | 1.23E-05 |
| Ppb | 0.9636 |
| Vdss | 1.414 |
| Fu | 0.0282 |
| Cyp1a2-inh | 0.47 |
| Cyp1a2-sub | 0.518 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.184 |
| Cl | 2.403 |
| T12 | 0.069 |
| H-ht | 0.875 |
| Dili | 0.61 |
| Roa | 0.117 |
| Fdamdd | 0.398 |
| Skinsen | 0.899 |
| Ec | 0.003 |
| Ei | 0.074 |
| Respiratory | 0.947 |
| Bcf | 0.971 |
| Igc50 | 4.533 |
| Lc50 | 5.016 |
| Lc50dm | 4.966 |
| Nr-ar | 0.436 |
| Nr-ar-lbd | 0.284 |
| Nr-ahr | 0.29 |
| Nr-aromatase | 0.659 |
| Nr-er | 0.596 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.595 |
| Sr-atad5 | 0.131 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.577 |
| Sr-p53 | 0.381 |
| Vol | 414.02 |
| Dense | 0.933 |
| Flex | 0.103 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.704 |
| Synth | 3.249 |
| Fsp3 | 0.36 |
| Mce-18 | 91.765 |
| Natural product-likeness | -0.212 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |