| General Information | |
|---|---|
| ZINC ID | ZINC000017216058 |
| Molecular Weight (Da) | 398 |
| SMILES | CN1CCCC[C@H]1Cn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C26N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.458 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.88 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 37.27 |
| 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 | 0.91103988 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.92 |
| Xlogp3 | 4.97 |
| Wlogp | 4.96 |
| Mlogp | 3.81 |
| Silicos-it log p | 4.18 |
| Consensus log p | 4.37 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.00106 |
| Esol solubility (mol/l) | 0.00000266 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 0.00128 |
| Ali solubility (mol/l) | 0.00000323 |
| Ali class | Moderately |
| Silicos-it logsw | -7.86 |
| Silicos-it solubility (mg/ml) | 0.00000547 |
| Silicos-it solubility (mol/l) | 1.38E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.231 |
| Logd | 4.161 |
| Logp | 5.057 |
| F (20%) | 0.787 |
| F (30%) | 0.074 |
| Mdck | - |
| Ppb | 94.87% |
| Vdss | 3.582 |
| Fu | 1.72% |
| Cyp1a2-inh | 0.519 |
| Cyp1a2-sub | 0.967 |
| Cyp2c19-inh | 0.774 |
| Cyp2c19-sub | 0.922 |
| Cl | 5.61 |
| T12 | 0.036 |
| H-ht | 0.939 |
| Dili | 0.938 |
| Roa | 0.592 |
| Fdamdd | 0.313 |
| Skinsen | 0.647 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.813 |
| Bcf | 1.587 |
| Igc50 | 4.765 |
| Lc50 | 5.439 |
| Lc50dm | 5.869 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.838 |
| Nr-aromatase | 0.614 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.414 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.691 |
| Sr-p53 | 0.681 |
| Vol | 430.886 |
| Dense | 0.922 |
| Flex | 0.179 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.491 |
| Synth | 2.64 |
| Fsp3 | 0.269 |
| Mce-18 | 82.576 |
| Natural product-likeness | -1.047 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |