| General Information | |
|---|---|
| ZINC ID | ZINC000013672794 |
| 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 | 4.08 |
| Xlogp3 | 5.84 |
| Wlogp | 5.44 |
| Mlogp | 3.92 |
| Silicos-it log p | 5.49 |
| Consensus log p | 4.95 |
| 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 | -6.585 |
| Logd | 4.495 |
| Logp | 5.781 |
| F (20%) | 0.084 |
| F (30%) | 0.143 |
| Mdck | - |
| Ppb | 97.07% |
| Vdss | 4.014 |
| Fu | 0.83% |
| Cyp1a2-inh | 0.601 |
| Cyp1a2-sub | 0.967 |
| Cyp2c19-inh | 0.668 |
| Cyp2c19-sub | 0.842 |
| Cl | 6.774 |
| T12 | 0.007 |
| H-ht | 0.808 |
| Dili | 0.912 |
| Roa | 0.41 |
| Fdamdd | 0.349 |
| Skinsen | 0.338 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.329 |
| Bcf | 1.568 |
| Igc50 | 5.213 |
| Lc50 | 5.839 |
| Lc50dm | 6.595 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.621 |
| Nr-aromatase | 0.668 |
| Nr-er | 0.313 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.544 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.573 |
| Sr-p53 | 0.667 |
| 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 |