| General Information | |
|---|---|
| ZINC ID | ZINC000143692079 |
| Molecular Weight (Da) | 307 |
| SMILES | CC(C)CN1CCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1 |
| Molecular Formula | C17N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.964 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 3.843 |
| Activity (Ki) in nM | 1.514 |
| Polar Surface Area (PSA) | 58.37 |
| 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 | 0.73463571 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.76 |
| Ilogp | 3.23 |
| Xlogp3 | 3.87 |
| Wlogp | 2.85 |
| Mlogp | 2.31 |
| Silicos-it log p | 2.78 |
| Consensus log p | 3.01 |
| Esol log s | -3.96 |
| Esol solubility (mg/ml) | 0.034 |
| Esol solubility (mol/l) | 0.000111 |
| Esol class | Soluble |
| Ali log s | -4.79 |
| Ali solubility (mg/ml) | 0.00495 |
| Ali solubility (mol/l) | 0.0000161 |
| Ali class | Moderately |
| Silicos-it logsw | -4.16 |
| Silicos-it solubility (mg/ml) | 0.0214 |
| Silicos-it solubility (mol/l) | 0.0000697 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 1 |
| Synthetic accessibility | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.69 |
| Logd | 4.059 |
| Logp | 3.476 |
| F (20%) | 0.197 |
| F (30%) | 0.398 |
| Mdck | 1.53E-05 |
| Ppb | 0.8753 |
| Vdss | 1.068 |
| Fu | 0.202 |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.9 |
| Cyp2c19-inh | 0.66 |
| Cyp2c19-sub | 0.745 |
| Cl | 4.533 |
| T12 | 0.761 |
| H-ht | 0.965 |
| Dili | 0.867 |
| Roa | 0.807 |
| Fdamdd | 0.471 |
| Skinsen | 0.081 |
| Ec | 0.004 |
| Ei | 0.023 |
| Respiratory | 0.965 |
| Bcf | 1.69 |
| Igc50 | 3.742 |
| Lc50 | 5.149 |
| Lc50dm | 4.773 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.12 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.056 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.121 |
| Sr-mmp | 0.068 |
| Sr-p53 | 0.011 |
| Vol | 328.137 |
| Dense | 0.936 |
| Flex | 0.385 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.934 |
| Synth | 3.832 |
| Fsp3 | 0.765 |
| Mce-18 | 50 |
| Natural product-likeness | -0.76 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |