| General Information | |
|---|---|
| ZINC ID | ZINC000040973188 |
| Molecular Weight (Da) | 410 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4)no3)ccc21 |
| Molecular Formula | C25N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.084 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.348 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 72.95 |
| 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 | 1.01979231 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.74 |
| Xlogp3 | 4.62 |
| Wlogp | 5.24 |
| Mlogp | 3.28 |
| Silicos-it log p | 4.63 |
| Consensus log p | 4.3 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 1.61E-03 |
| Esol solubility (mol/l) | 3.92E-06 |
| Esol class | Moderately |
| Ali log s | -5.88 |
| Ali solubility (mg/ml) | 5.44E-04 |
| Ali solubility (mol/l) | 1.33E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.15 |
| Silicos-it solubility (mg/ml) | 2.90E-07 |
| Silicos-it solubility (mol/l) | 7.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.727 |
| Logd | 4.399 |
| Logp | 5.132 |
| F (20%) | 0.022 |
| F (30%) | 0.436 |
| Mdck | 1.12E-05 |
| Ppb | 0.9919 |
| Vdss | 2.089 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.977 |
| Cyp1a2-sub | 0.348 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.343 |
| T12 | 0.149 |
| H-ht | 0.952 |
| Dili | 0.974 |
| Roa | 0.323 |
| Fdamdd | 0.915 |
| Skinsen | 0.118 |
| Ec | 0.003 |
| Ei | 0.063 |
| Respiratory | 0.964 |
| Bcf | 2.068 |
| Igc50 | 4.489 |
| Lc50 | 5.294 |
| Lc50dm | 4.952 |
| Nr-ar | 0.414 |
| Nr-ar-lbd | 0.705 |
| Nr-ahr | 0.984 |
| Nr-aromatase | 0.293 |
| Nr-er | 0.864 |
| Nr-er-lbd | 0.12 |
| Nr-ppar-gamma | 0.671 |
| Sr-are | 0.947 |
| Sr-atad5 | 0.524 |
| Sr-hse | 0.123 |
| Sr-mmp | 0.889 |
| Sr-p53 | 0.877 |
| Vol | 428.104 |
| Dense | 0.958 |
| Flex | 27 |
| Nstereo | 0.259 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.405 |
| Fsp3 | 2.123 |
| Mce-18 | 0.16 |
| Natural product-likeness | 25 |
| Alarm nmr | -1.907 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |