| General Information | |
|---|---|
| ZINC ID | ZINC000042922049 |
| Molecular Weight (Da) | 436 |
| SMILES | CCOc1ccc(C(=O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.237 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 5.342 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 64.43 |
| 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 | 0.88362807 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.75 |
| Xlogp3 | 5.27 |
| Wlogp | 5.19 |
| Mlogp | 2.95 |
| Silicos-it log p | 5.13 |
| Consensus log p | 4.66 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 1.44E-03 |
| Esol solubility (mol/l) | 3.30E-06 |
| Esol class | Moderately |
| Ali log s | -6.37 |
| Ali solubility (mg/ml) | 1.85E-04 |
| Ali solubility (mol/l) | 4.24E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 1.46E-05 |
| Silicos-it solubility (mol/l) | 3.35E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.214 |
| Logd | 4.35 |
| Logp | 5.169 |
| F (20%) | 0.039 |
| F (30%) | 0.834 |
| Mdck | 1.42E-05 |
| Ppb | 0.9822 |
| Vdss | 0.545 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.299 |
| Cyp1a2-sub | 0.872 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.085 |
| Cl | 4.996 |
| T12 | 0.123 |
| H-ht | 0.253 |
| Dili | 0.925 |
| Roa | 0.063 |
| Fdamdd | 0.48 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.302 |
| Bcf | 1.982 |
| Igc50 | 4.939 |
| Lc50 | 5.824 |
| Lc50dm | 6.14 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.844 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.673 |
| Nr-er-lbd | 0.506 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.443 |
| Sr-p53 | 0.746 |
| Vol | 468.216 |
| Dense | 0.93 |
| Flex | 18 |
| Nstereo | 0.611 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.411 |
| Fsp3 | 2.38 |
| Mce-18 | 0.423 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.47 |
| Bms | 2 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |