| General Information | |
|---|---|
| ZINC ID | ZINC000062225269 |
| Molecular Weight (Da) | 378 |
| SMILES | CCCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)C[C@H]1c1ccccc1 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.894 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 5.737 |
| Activity (Ki) in nM | 17.783 |
| 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 | 0.97 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.26 |
| Xlogp3 | 5.03 |
| Wlogp | 4.8 |
| Mlogp | 4.48 |
| Silicos-it log p | 5.13 |
| Consensus log p | 4.74 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00319 |
| Esol solubility (mol/l) | 0.00000846 |
| Esol class | Moderately |
| Ali log s | -5.71 |
| Ali solubility (mg/ml) | 0.000737 |
| Ali solubility (mol/l) | 0.00000195 |
| Ali class | Moderately |
| Silicos-it logsw | -7.65 |
| Silicos-it solubility (mg/ml) | 0.00000839 |
| Silicos-it solubility (mol/l) | 2.22E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| 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 | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.078 |
| Logd | 4.727 |
| Logp | 5.725 |
| F (20%) | 0.013 |
| F (30%) | 0.004 |
| Mdck | 2.76E-05 |
| Ppb | 0.9552 |
| Vdss | 0.967 |
| Fu | 0.0507 |
| Cyp1a2-inh | 0.303 |
| Cyp1a2-sub | 0.572 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.928 |
| Cl | 1.39 |
| T12 | 0.096 |
| H-ht | 0.197 |
| Dili | 0.968 |
| Roa | 0.093 |
| Fdamdd | 0.028 |
| Skinsen | 0.171 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.892 |
| Bcf | 0.965 |
| Igc50 | 4.434 |
| Lc50 | 5.591 |
| Lc50dm | 4.275 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.407 |
| Nr-aromatase | 0.033 |
| Nr-er | 0.753 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.162 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.323 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.03 |
| Vol | 418.68 |
| Dense | 0.901 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.621 |
| Synth | 3.022 |
| Fsp3 | 0.417 |
| Mce-18 | 56.118 |
| Natural product-likeness | -0.453 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |