| General Information | |
|---|---|
| ZINC ID | ZINC000095553121 |
| Molecular Weight (Da) | 455 |
| SMILES | Cc1cc2c3c(c1)c(=O)c(C(=O)NC14CC5CC(CC(C5)C1)C4)cn3[C@@H](c1ccccc1)CO2 |
| Molecular Formula | C29N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.216 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 34 |
| LogP | 5.369 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.97608155 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.14 |
| Xlogp3 | 5.5 |
| Wlogp | 4.99 |
| Mlogp | 3.65 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.65 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 2.82E-04 |
| Esol solubility (mol/l) | 6.20E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 1.36E-04 |
| Ali solubility (mol/l) | 2.98E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 9.41E-06 |
| Silicos-it solubility (mol/l) | 2.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| 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 | 2 |
| Synthetic accessibility | 5.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.034 |
| Logd | 4.234 |
| Logp | 5.484 |
| F (20%) | 0.002 |
| F (30%) | 0.344 |
| Mdck | 3.67E-05 |
| Ppb | 0.9672 |
| Vdss | 0.771 |
| Fu | 0.017 |
| Cyp1a2-inh | 0.113 |
| Cyp1a2-sub | 0.162 |
| Cyp2c19-inh | 0.81 |
| Cyp2c19-sub | 0.114 |
| Cl | 1.751 |
| T12 | 0.014 |
| H-ht | 0.668 |
| Dili | 0.509 |
| Roa | 0.077 |
| Fdamdd | 0.896 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.721 |
| Bcf | 3.147 |
| Igc50 | 5.156 |
| Lc50 | 6.23 |
| Lc50dm | 6.402 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.847 |
| Nr-aromatase | 0.02 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.677 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.881 |
| Sr-mmp | 0.71 |
| Sr-p53 | 0.84 |
| Vol | 474.881 |
| Dense | 0.957 |
| Flex | 35 |
| Nstereo | 0.114 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.607 |
| Fsp3 | 4.344 |
| Mce-18 | 0.448 |
| Natural product-likeness | 132.143 |
| Alarm nmr | -0.496 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |