| General Information | |
|---|---|
| ZINC ID | ZINC000299861431 |
| Molecular Weight (Da) | 331 |
| SMILES | CCCCCn1cc2c(=O)n(-c3ccccc3)nc-2c2ccccc21 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.252 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.085 |
| Activity (Ki) in nM | 1380.384 |
| Polar Surface Area (PSA) | 39.82 |
| 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 | 1.10740792 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.74 |
| Xlogp3 | 4.76 |
| Wlogp | 4.53 |
| Mlogp | 4.24 |
| Silicos-it log p | 4.02 |
| Consensus log p | 4.26 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 2.48E-03 |
| Esol solubility (mol/l) | 7.48E-06 |
| Esol class | Moderately |
| Ali log s | -5.33 |
| Ali solubility (mg/ml) | 1.56E-03 |
| Ali solubility (mol/l) | 4.71E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 3.58E-05 |
| Silicos-it solubility (mol/l) | 1.08E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.908 |
| Logd | 4.114 |
| Logp | 4.551 |
| F (20%) | 0.082 |
| F (30%) | 0.018 |
| Mdck | 1.71E-05 |
| Ppb | 0.9552 |
| Vdss | 1.137 |
| Fu | 0.0192 |
| Cyp1a2-inh | 0.77 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.245 |
| Cl | 3.549 |
| T12 | 0.07 |
| H-ht | 0.104 |
| Dili | 0.965 |
| Roa | 0.021 |
| Fdamdd | 0.063 |
| Skinsen | 0.303 |
| Ec | 0.004 |
| Ei | 0.294 |
| Respiratory | 0.779 |
| Bcf | 1.629 |
| Igc50 | 4.979 |
| Lc50 | 5.959 |
| Lc50dm | 5.291 |
| Nr-ar | 0.2 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.702 |
| Nr-aromatase | 0.871 |
| Nr-er | 0.736 |
| Nr-er-lbd | 0.116 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.776 |
| Sr-hse | 0.373 |
| Sr-mmp | 0.666 |
| Sr-p53 | 0.894 |
| Vol | 355.599 |
| Dense | 0.931 |
| Flex | 22 |
| Nstereo | 0.227 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.506 |
| Fsp3 | 2.115 |
| Mce-18 | 0.238 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.416 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |