| General Information | |
|---|---|
| ZINC ID | ZINC000045369718 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCCc1cc(NC(=O)c2ccncc2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C27N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.849 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.986 |
| Activity (Ki) in nM | 1778.279 |
| 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 | 1.06303095 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.36 |
| Xlogp3 | 7.09 |
| Wlogp | 6.49 |
| Mlogp | 4.27 |
| Silicos-it log p | 6.12 |
| Consensus log p | 5.67 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 7.86E-05 |
| Esol solubility (mol/l) | 1.88E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.98 |
| Ali solubility (mg/ml) | 4.34E-06 |
| Ali solubility (mol/l) | 1.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.57 |
| Silicos-it solubility (mg/ml) | 1.12E-06 |
| Silicos-it solubility (mol/l) | 2.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.216 |
| Logd | 4.91 |
| Logp | 7.586 |
| F (20%) | 0.927 |
| F (30%) | 0.985 |
| Mdck | 1.79E-05 |
| Ppb | 1.0003 |
| Vdss | 3.338 |
| Fu | 0.0179 |
| Cyp1a2-inh | 0.542 |
| Cyp1a2-sub | 0.572 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.341 |
| Cl | 2.031 |
| T12 | 0.146 |
| H-ht | 0.959 |
| Dili | 0.947 |
| Roa | 0.221 |
| Fdamdd | 0.951 |
| Skinsen | 0.2 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.937 |
| Bcf | 3.344 |
| Igc50 | 5.085 |
| Lc50 | 7.218 |
| Lc50dm | 6.831 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.263 |
| Nr-er-lbd | 0.279 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.739 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.789 |
| Vol | 459.805 |
| Dense | 0.91 |
| Flex | 23 |
| Nstereo | 0.304 |
| 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 | 0.421 |
| Fsp3 | 3.465 |
| Mce-18 | 0.481 |
| Natural product-likeness | 78 |
| Alarm nmr | 0.856 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |