| General Information | |
|---|---|
| ZINC ID | ZINC000103269054 |
| Molecular Weight (Da) | 403 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1nc([C@@H](O)c2cccnc2)c2ccccn12 |
| Molecular Formula | C24N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.947 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 2.726 |
| Activity (Ki) in nM | 4.467 |
| Polar Surface Area (PSA) | 80.04 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96898675 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 2.17 |
| Xlogp3 | 3.91 |
| Wlogp | 3.19 |
| Mlogp | 2.08 |
| Silicos-it log p | 2.72 |
| Consensus log p | 2.81 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 0.00583 |
| Esol solubility (mol/l) | 0.0000145 |
| Esol class | Moderately |
| Ali log s | -5.28 |
| Ali solubility (mg/ml) | 0.00212 |
| Ali solubility (mol/l) | 0.00000527 |
| Ali class | Moderately |
| Silicos-it logsw | -5.69 |
| Silicos-it solubility (mg/ml) | 0.000822 |
| Silicos-it solubility (mol/l) | 0.00000204 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.074 |
| Logd | 3.479 |
| Logp | 3.388 |
| F (20%) | 0.01 |
| F (30%) | 0.006 |
| Mdck | 2.55E-05 |
| Ppb | 0.6466 |
| Vdss | 1.43 |
| Fu | 0.3141 |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.243 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.381 |
| T12 | 0.199 |
| H-ht | 0.545 |
| Dili | 0.038 |
| Roa | 0.009 |
| Fdamdd | 0.976 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.854 |
| Bcf | 1.462 |
| Igc50 | 3.283 |
| Lc50 | 4.723 |
| Lc50dm | 5.709 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.11 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.225 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.294 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.252 |
| Sr-mmp | 0.771 |
| Sr-p53 | 0.639 |
| Vol | 412.797 |
| Dense | 0.974 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.7 |
| Synth | 4.485 |
| Fsp3 | 0.458 |
| Mce-18 | 110.714 |
| Natural product-likeness | -0.912 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |