| General Information | |
|---|---|
| ZINC ID | ZINC000095552816 |
| Molecular Weight (Da) | 405 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@@H]2C1CC1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.504 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.119 |
| Activity (Ki) in nM | 8.913 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.88479042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.43 |
| Xlogp3 | 4.41 |
| Wlogp | 3.98 |
| Mlogp | 3.07 |
| Silicos-it log p | 3.83 |
| Consensus log p | 3.74 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 0.00315 |
| Esol solubility (mol/l) | 0.00000778 |
| Esol class | Moderately |
| Ali log s | -5.39 |
| Ali solubility (mg/ml) | 0.00163 |
| Ali solubility (mol/l) | 0.00000403 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 0.00151 |
| Silicos-it solubility (mol/l) | 0.00000374 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 5.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.567 |
| Logd | 3.931 |
| Logp | 4.785 |
| F (20%) | 0.001 |
| F (30%) | 0.031 |
| Mdck | 4.39E-05 |
| Ppb | 0.9125 |
| Vdss | 0.856 |
| Fu | 0.0243 |
| Cyp1a2-inh | 0.182 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.102 |
| Cl | 1.685 |
| T12 | 0.016 |
| H-ht | 0.883 |
| Dili | 0.324 |
| Roa | 0.101 |
| Fdamdd | 0.768 |
| Skinsen | 0.245 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.732 |
| Bcf | 2.91 |
| Igc50 | 4.725 |
| Lc50 | 5.53 |
| Lc50dm | 6.176 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.847 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.276 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.704 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.9 |
| Sr-mmp | 0.516 |
| Sr-p53 | 0.832 |
| Vol | 413.606 |
| Dense | 0.977 |
| Flex | 0.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.84 |
| Synth | 4.399 |
| Fsp3 | 0.6 |
| Mce-18 | 135 |
| Natural product-likeness | -0.371 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |