| General Information | |
|---|---|
| ZINC ID | ZINC000062225261 |
| Molecular Weight (Da) | 408 |
| SMILES | CCCCCC1=NN(C(=O)NCC23CC4CC(CC(C4)C2)C3)C[C@H]1c1ccccc1 |
| Molecular Formula | C26N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.41 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 6.046 |
| Activity (Ki) in nM | 7.943 |
| 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 | 0.852 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.66 |
| Xlogp3 | 5.85 |
| Wlogp | 5.19 |
| Mlogp | 5.13 |
| Silicos-it log p | 5.32 |
| Consensus log p | 5.23 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.00101 |
| Esol solubility (mol/l) | 0.00000247 |
| Esol class | Moderately |
| Ali log s | -6.56 |
| Ali solubility (mg/ml) | 0.000112 |
| Ali solubility (mol/l) | 0.00000027 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.76 |
| Silicos-it solubility (mg/ml) | 0.000071 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| 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 | 3 |
| Synthetic accessibility | 6.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.576 |
| Logd | 5.029 |
| Logp | 6.695 |
| F (20%) | 0.188 |
| F (30%) | 0.031 |
| Mdck | 2.36E-05 |
| Ppb | 0.886 |
| Vdss | 1.255 |
| Fu | 0.022 |
| Cyp1a2-inh | 0.078 |
| Cyp1a2-sub | 0.306 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.554 |
| Cl | 1.988 |
| T12 | 0.016 |
| H-ht | 0.81 |
| Dili | 0.056 |
| Roa | 0.091 |
| Fdamdd | 0.262 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.931 |
| Bcf | 2.501 |
| Igc50 | 4.659 |
| Lc50 | 6.093 |
| Lc50dm | 5.993 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.544 |
| Nr-aromatase | 0.071 |
| Nr-er | 0.32 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.054 |
| Sr-are | 0.333 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.809 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.402 |
| Vol | 444.068 |
| Dense | 0.917 |
| Flex | 0.375 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.558 |
| Synth | 4.377 |
| Fsp3 | 0.692 |
| Mce-18 | 92.182 |
| Natural product-likeness | -0.234 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |