| General Information | |
|---|---|
| ZINC ID | ZINC000096911094 |
| Molecular Weight (Da) | 409 |
| SMILES | CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.638 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.597 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 64.36 |
| 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 | 1.09750342 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.25 |
| Xlogp3 | 6.08 |
| Wlogp | 5.61 |
| Mlogp | 3.7 |
| Silicos-it log p | 5.25 |
| Consensus log p | 4.98 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 5.38E-04 |
| Esol solubility (mol/l) | 1.32E-06 |
| Esol class | Moderately |
| Ali log s | -7.21 |
| Ali solubility (mg/ml) | 2.51E-05 |
| Ali solubility (mol/l) | 6.14E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.48 |
| Silicos-it solubility (mg/ml) | 1.34E-05 |
| Silicos-it solubility (mol/l) | 3.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| Lipinski number of violations | 0 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.686 |
| Logd | 5.215 |
| Logp | 6.288 |
| F (20%) | 0.005 |
| F (30%) | 0.059 |
| Mdck | 2.30E-05 |
| Ppb | 0.9878 |
| Vdss | 1.048 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.301 |
| Cyp1a2-sub | 0.157 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.069 |
| Cl | 2.439 |
| T12 | 0.013 |
| H-ht | 0.686 |
| Dili | 0.764 |
| Roa | 0.144 |
| Fdamdd | 0.355 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.878 |
| Bcf | 3.066 |
| Igc50 | 5.079 |
| Lc50 | 6.246 |
| Lc50dm | 6.418 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.445 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.694 |
| Sr-atad5 | 0.207 |
| Sr-hse | 0.797 |
| Sr-mmp | 0.74 |
| Sr-p53 | 0.854 |
| Vol | 430.719 |
| Dense | 0.948 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.577 |
| Fsp3 | 3.599 |
| Mce-18 | 0.6 |
| Natural product-likeness | 65 |
| Alarm nmr | -1.062 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |