| General Information | |
|---|---|
| ZINC ID | ZINC000013672792 |
| Molecular Weight (Da) | 397 |
| SMILES | Cc1ccc(C(=O)c2cn(C[C@H]3CCCCN3C)c3ccccc23)c2ccccc12 |
| Molecular Formula | C27N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.82 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.985 |
| Activity (Ki) in nM | 1.0965 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0.916 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.95 |
| Xlogp3 | 5.84 |
| Wlogp | 5.44 |
| Mlogp | 3.92 |
| Silicos-it log p | 5.49 |
| Consensus log p | 4.93 |
| Esol log s | -6.18 |
| Esol solubility (mg/ml) | 0.000261 |
| Esol solubility (mol/l) | 0.00000065 |
| Esol class | Poorly sol |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 0.000286 |
| Ali solubility (mol/l) | 0.00000072 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 0.00000252 |
| Silicos-it solubility (mol/l) | 6.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.804 |
| Logd | 4.529 |
| Logp | 5.89 |
| F (20%) | 0.116 |
| F (30%) | 0.253 |
| Mdck | - |
| Ppb | 97.26% |
| Vdss | 2.754 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.556 |
| Cyp1a2-sub | 0.96 |
| Cyp2c19-inh | 0.638 |
| Cyp2c19-sub | 0.81 |
| Cl | 5.737 |
| T12 | 0.009 |
| H-ht | 0.935 |
| Dili | 0.923 |
| Roa | 0.355 |
| Fdamdd | 0.433 |
| Skinsen | 0.291 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.298 |
| Bcf | 1.579 |
| Igc50 | 5.244 |
| Lc50 | 5.849 |
| Lc50dm | 6.546 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.679 |
| Nr-aromatase | 0.243 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.35 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.63 |
| Sr-p53 | 0.702 |
| Vol | 437.185 |
| Dense | 0.906 |
| Flex | 0.143 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.406 |
| Synth | 2.788 |
| Fsp3 | 0.296 |
| Mce-18 | 85.429 |
| Natural product-likeness | -0.503 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |