| General Information | |
|---|---|
| ZINC ID | ZINC000103256013 |
| Molecular Weight (Da) | 408 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(C)CC)ccc3n2CCC(C)C)cc1 |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.915 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 5.142 |
| Activity (Ki) in nM | 3.311 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.88 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.34 |
| Xlogp3 | 5.18 |
| Wlogp | 5.16 |
| Mlogp | 3.63 |
| Silicos-it log p | 5.17 |
| Consensus log p | 4.7 |
| Esol log s | -5.34 |
| Esol solubility (mg/ml) | 0.00186 |
| Esol solubility (mol/l) | 0.00000457 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 0.000489 |
| Ali solubility (mol/l) | 0.0000012 |
| Ali class | Moderately |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 0.0000114 |
| Silicos-it solubility (mol/l) | 2.81E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| 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 | 3 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.295 |
| Logd | 4.056 |
| Logp | 4.581 |
| F (20%) | 0.007 |
| F (30%) | 0.482 |
| Mdck | 1.77E-05 |
| Ppb | 0.9414 |
| Vdss | 1.051 |
| Fu | 0.0357 |
| Cyp1a2-inh | 0.211 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.7 |
| Cl | 6.377 |
| T12 | 0.422 |
| H-ht | 0.478 |
| Dili | 0.866 |
| Roa | 0.23 |
| Fdamdd | 0.607 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.544 |
| Bcf | 2.006 |
| Igc50 | 4.559 |
| Lc50 | 5.675 |
| Lc50dm | 5.317 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.179 |
| Nr-aromatase | 0.453 |
| Nr-er | 0.386 |
| Nr-er-lbd | 0.393 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.443 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.136 |
| Sr-mmp | 0.32 |
| Sr-p53 | 0.665 |
| Vol | 444.766 |
| Dense | 0.916 |
| Flex | 0.588 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.492 |
| Synth | 2.276 |
| Fsp3 | 0.44 |
| Mce-18 | 19 |
| Natural product-likeness | -1.629 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |