| General Information | |
|---|---|
| ZINC ID | ZINC000043202204 |
| Molecular Weight (Da) | 410 |
| SMILES | CCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(C)(C)[C@H]1c1ccccc1 |
| Molecular Formula | C26N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.733 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.031 |
| Activity (Ki) in nM | 3.388 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 1.052 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.7 |
| Xlogp3 | 5.99 |
| Wlogp | 5.57 |
| Mlogp | 5.13 |
| Silicos-it log p | 5.56 |
| Consensus log p | 5.39 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 0.000593 |
| Esol solubility (mol/l) | 0.00000145 |
| Esol class | Moderately |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 0.0000807 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 0.0000224 |
| Silicos-it solubility (mol/l) | 5.47E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 6.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.025 |
| Logd | 5.386 |
| Logp | 6.628 |
| F (20%) | 0.087 |
| F (30%) | 0.447 |
| Mdck | 2.27E-05 |
| Ppb | 0.9549 |
| Vdss | 0.899 |
| Fu | 0.0333 |
| Cyp1a2-inh | 0.1 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.959 |
| Cl | 3.268 |
| T12 | 0.065 |
| H-ht | 0.383 |
| Dili | 0.943 |
| Roa | 0.223 |
| Fdamdd | 0.952 |
| Skinsen | 0.388 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.942 |
| Bcf | 1.469 |
| Igc50 | 4.944 |
| Lc50 | 7.006 |
| Lc50dm | 5.735 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.117 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.762 |
| Nr-er-lbd | 0.432 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.346 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.683 |
| Sr-mmp | 0.935 |
| Sr-p53 | 0.426 |
| Vol | 452.624 |
| Dense | 0.904 |
| Flex | 0.35 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.606 |
| Synth | 4.755 |
| Fsp3 | 0.692 |
| Mce-18 | 95.455 |
| Natural product-likeness | 0.301 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |