| General Information | |
|---|---|
| ZINC ID | ZINC000095553930 |
| Molecular Weight (Da) | 455 |
| SMILES | Cc1ccc([C@@H]2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1 |
| 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 | 407.38 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.0236001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.47 |
| Xlogp3 | 5.5 |
| Wlogp | 4.99 |
| Mlogp | 3.65 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.71 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000282 |
| Esol solubility (mol/l) | 0.00000062 |
| Esol class | Poorly sol |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000136 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.00000941 |
| 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 | 5.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.379 |
| Logd | 4.419 |
| Logp | 5.625 |
| F (20%) | 0.001 |
| F (30%) | 0.112 |
| Mdck | 3.20E-05 |
| Ppb | 0.9633 |
| Vdss | 0.694 |
| Fu | 0.0148 |
| Cyp1a2-inh | 0.106 |
| Cyp1a2-sub | 0.172 |
| Cyp2c19-inh | 0.698 |
| Cyp2c19-sub | 0.117 |
| Cl | 2.247 |
| T12 | 0.01 |
| H-ht | 0.797 |
| Dili | 0.482 |
| Roa | 0.045 |
| Fdamdd | 0.914 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.645 |
| Bcf | 3.067 |
| Igc50 | 5.088 |
| Lc50 | 6.296 |
| Lc50dm | 6.396 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.84 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.305 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.836 |
| Sr-mmp | 0.676 |
| Sr-p53 | 0.727 |
| Vol | 474.881 |
| Dense | 0.957 |
| Flex | 0.114 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.607 |
| Synth | 4.3 |
| Fsp3 | 0.448 |
| Mce-18 | 132.143 |
| Natural product-likeness | -0.552 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |