| General Information | |
|---|---|
| ZINC ID | ZINC000058592901 |
| Molecular Weight (Da) | 394 |
| SMILES | CCCCCC1=NN(C(=O)NC2C3CC4CC(C3)CC2C4)C[C@@H]1c1ccccc1 |
| Molecular Formula | C25N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.675 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.828 |
| Activity (Ki) in nM | 6.31 |
| 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 | 0.761 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.43 |
| Xlogp3 | 5.34 |
| Wlogp | 4.79 |
| Mlogp | 4.92 |
| Silicos-it log p | 4.53 |
| Consensus log p | 4.8 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 0.00212 |
| Esol solubility (mol/l) | 0.00000538 |
| Esol class | Moderately |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 0.000366 |
| Ali solubility (mol/l) | 0.00000093 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.92 |
| Silicos-it solubility (mg/ml) | 0.000476 |
| Silicos-it solubility (mol/l) | 0.00000121 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| Lipinski number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 6.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.697 |
| Logd | 5.083 |
| Logp | 6.143 |
| F (20%) | 0.007 |
| F (30%) | 0.008 |
| Mdck | 3.10E-05 |
| Ppb | 0.9254 |
| Vdss | 1.272 |
| Fu | 0.0138 |
| Cyp1a2-inh | 0.069 |
| Cyp1a2-sub | 0.121 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.707 |
| Cl | 2.933 |
| T12 | 0.025 |
| H-ht | 0.505 |
| Dili | 0.675 |
| Roa | 0.092 |
| Fdamdd | 0.017 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.92 |
| Bcf | 2.782 |
| Igc50 | 4.973 |
| Lc50 | 6.367 |
| Lc50dm | 6.416 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.147 |
| Nr-er | 0.354 |
| Nr-er-lbd | 0.113 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.113 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.714 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.04 |
| Vol | 426.772 |
| Dense | 0.922 |
| Flex | 0.333 |
| 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 | 0.632 |
| Synth | 4.346 |
| Fsp3 | 0.68 |
| Mce-18 | 89.286 |
| Natural product-likeness | -0.229 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |