| General Information | |
|---|---|
| ZINC ID | ZINC000095552156 |
| Molecular Weight (Da) | 421 |
| SMILES | CC(C)C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C26N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.984 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.879 |
| Activity (Ki) in nM | 9.333 |
| 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 | 0.9251554 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.35 |
| Xlogp3 | 5.36 |
| Wlogp | 4.68 |
| Mlogp | 3.28 |
| Silicos-it log p | 4.4 |
| Consensus log p | 4.41 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 7.78E-04 |
| Esol solubility (mol/l) | 1.85E-06 |
| Esol class | Moderately |
| Ali log s | -6.38 |
| Ali solubility (mg/ml) | 1.75E-04 |
| Ali solubility (mol/l) | 4.17E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 3.83E-04 |
| Silicos-it solubility (mol/l) | 9.10E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 2 |
| Synthetic accessibility | 5.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.975 |
| Logd | 4.644 |
| Logp | 5.281 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 4.52E-05 |
| Ppb | 0.9101 |
| Vdss | 0.948 |
| Fu | 0.027 |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.124 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.145 |
| Cl | 2.971 |
| T12 | 0.016 |
| H-ht | 0.924 |
| Dili | 0.509 |
| Roa | 0.037 |
| Fdamdd | 0.829 |
| Skinsen | 0.414 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.705 |
| Bcf | 2.99 |
| Igc50 | 4.948 |
| Lc50 | 5.832 |
| Lc50dm | 6.268 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.647 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.718 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.804 |
| Sr-mmp | 0.574 |
| Sr-p53 | 0.641 |
| Vol | 439.459 |
| Dense | 0.956 |
| Flex | 29 |
| Nstereo | 0.172 |
| 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 | 0.781 |
| Fsp3 | 4.437 |
| Mce-18 | 0.615 |
| Natural product-likeness | 117.857 |
| Alarm nmr | -0.329 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |