| General Information | |
|---|---|
| ZINC ID | ZINC000043203461 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C[C@@H]1c1ccccc1 |
| Molecular Formula | C25N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.207 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.151 |
| Activity (Ki) in nM | 19.953 |
| 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 | 0.915 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.24 |
| Xlogp3 | 5.95 |
| Wlogp | 4.22 |
| Mlogp | 4.11 |
| Silicos-it log p | 5.33 |
| Consensus log p | 4.77 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000853 |
| Esol solubility (mol/l) | 0.00000216 |
| Esol class | Moderately |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 0.0000857 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.92 |
| Silicos-it solubility (mg/ml) | 0.000048 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 0 |
| 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 | 5.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.967 |
| Logd | 5.134 |
| Logp | 5.975 |
| F (20%) | 0.904 |
| F (30%) | 0.338 |
| Mdck | 1.96E-05 |
| Ppb | 0.9691 |
| Vdss | 1.731 |
| Fu | 0.0163 |
| Cyp1a2-inh | 0.147 |
| Cyp1a2-sub | 0.776 |
| Cyp2c19-inh | 0.639 |
| Cyp2c19-sub | 0.127 |
| Cl | 6.565 |
| T12 | 0.045 |
| H-ht | 0.159 |
| Dili | 0.106 |
| Roa | 0.057 |
| Fdamdd | 0.968 |
| Skinsen | 0.564 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.915 |
| Bcf | 2.442 |
| Igc50 | 5.149 |
| Lc50 | 6.31 |
| Lc50dm | 5.206 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.822 |
| Nr-er | 0.67 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.263 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.777 |
| Sr-p53 | 0.237 |
| Vol | 435.328 |
| Dense | 0.908 |
| Flex | 0.421 |
| 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 | 0.456 |
| Synth | 4.602 |
| Fsp3 | 0.64 |
| Mce-18 | 83.537 |
| Natural product-likeness | -0.028 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |