| General Information | |
|---|---|
| ZINC ID | ZINC000040893720 |
| Molecular Weight (Da) | 448 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1 |
| Molecular Formula | C28N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.986 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 33 |
| LogP | 6.099 |
| Activity (Ki) in nM | 109.648 |
| 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 | 0.89382523 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.58 |
| Xlogp3 | 6.23 |
| Wlogp | 6.09 |
| Mlogp | 4.24 |
| Silicos-it log p | 5.73 |
| Consensus log p | 5.37 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 0.000272 |
| Esol solubility (mol/l) | 0.0000006 |
| Esol class | Poorly sol |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.0000437 |
| Ali solubility (mol/l) | 9.76E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 0.00000333 |
| Silicos-it solubility (mol/l) | 7.45E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.61 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.495 |
| Logd | 4.423 |
| Logp | 5.989 |
| F (20%) | 0.022 |
| F (30%) | 0.735 |
| Mdck | - |
| Ppb | 96.98% |
| Vdss | 0.798 |
| Fu | 0.58% |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.092 |
| Cl | 5.705 |
| T12 | 0.215 |
| H-ht | 0.522 |
| Dili | 0.624 |
| Roa | 0.422 |
| Fdamdd | 0.878 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.9 |
| Bcf | 2.643 |
| Igc50 | 5.141 |
| Lc50 | 6.133 |
| Lc50dm | 6.265 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.397 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.114 |
| Sr-are | 0.615 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.817 |
| Sr-mmp | 0.713 |
| Sr-p53 | 0.654 |
| Vol | 488.097 |
| Dense | 0.916 |
| Flex | 0.435 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.399 |
| Synth | 2.329 |
| Fsp3 | 0.5 |
| Mce-18 | 50.286 |
| Natural product-likeness | -1.592 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |