| General Information | |
|---|---|
| ZINC ID | ZINC000045371029 |
| Molecular Weight (Da) | 475 |
| SMILES | CCCCCCC(C)(C)c1cc(NC(=O)c2ccncc2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C31N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.075 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 7.356 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.10544037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.55 |
| Ilogp | 5.01 |
| Xlogp3 | 9.2 |
| Wlogp | 8 |
| Mlogp | 5.05 |
| Silicos-it log p | 7.43 |
| Consensus log p | 6.94 |
| Esol log s | -8.24 |
| Esol solubility (mg/ml) | 2.74E-06 |
| Esol solubility (mol/l) | 5.77E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.17 |
| Ali solubility (mg/ml) | 3.18E-08 |
| Ali solubility (mol/l) | 6.70E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.74 |
| Silicos-it solubility (mg/ml) | 8.54E-08 |
| Silicos-it solubility (mol/l) | 1.80E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.677 |
| Logd | 5.587 |
| Logp | 9.074 |
| F (20%) | 0.993 |
| F (30%) | 0.99 |
| Mdck | 1.23E-05 |
| Ppb | 1.0063 |
| Vdss | 4.526 |
| Fu | 0.0284 |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.634 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.371 |
| Cl | 2.014 |
| T12 | 0.052 |
| H-ht | 0.922 |
| Dili | 0.913 |
| Roa | 0.202 |
| Fdamdd | 0.948 |
| Skinsen | 0.274 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.96 |
| Bcf | 2.913 |
| Igc50 | 5.38 |
| Lc50 | 7.353 |
| Lc50dm | 6.821 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.792 |
| Nr-aromatase | 0.971 |
| Nr-er | 0.32 |
| Nr-er-lbd | 0.641 |
| Nr-ppar-gamma | 0.899 |
| Sr-are | 0.81 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.552 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.622 |
| Vol | 528.988 |
| Dense | 0.897 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.31 |
| Fsp3 | 3.656 |
| Mce-18 | 0.548 |
| Natural product-likeness | 86.625 |
| Alarm nmr | 0.611 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |