| General Information | |
|---|---|
| ZINC ID | ZINC000299862776 |
| Molecular Weight (Da) | 337 |
| SMILES | CCCCCn1cc2c(=O)n(C3CCCCC3)nc-2c2ccccc21 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.488 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.367 |
| Activity (Ki) in nM | 18.621 |
| 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 | 1.02738225 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.11 |
| Xlogp3 | 5.01 |
| Wlogp | 5.05 |
| Mlogp | 4.19 |
| Silicos-it log p | 4.12 |
| Consensus log p | 4.5 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 2.43E-03 |
| Esol solubility (mol/l) | 7.19E-06 |
| Esol class | Moderately |
| Ali log s | -5.59 |
| Ali solubility (mg/ml) | 8.75E-04 |
| Ali solubility (mol/l) | 2.59E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 4.43E-04 |
| Silicos-it solubility (mol/l) | 1.31E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.72 |
| Logd | 4.411 |
| Logp | 5.293 |
| F (20%) | 0.085 |
| F (30%) | 0.002 |
| Mdck | 1.59E-05 |
| Ppb | 0.961 |
| Vdss | 1.719 |
| Fu | 0.0214 |
| Cyp1a2-inh | 0.715 |
| Cyp1a2-sub | 0.757 |
| Cyp2c19-inh | 0.731 |
| Cyp2c19-sub | 0.202 |
| Cl | 8.408 |
| T12 | 0.017 |
| H-ht | 0.491 |
| Dili | 0.84 |
| Roa | 0.143 |
| Fdamdd | 0.258 |
| Skinsen | 0.388 |
| Ec | 0.003 |
| Ei | 0.061 |
| Respiratory | 0.919 |
| Bcf | 1.76 |
| Igc50 | 5.022 |
| Lc50 | 6.001 |
| Lc50dm | 5.572 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.299 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.437 |
| Nr-er-lbd | 0.109 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.811 |
| Sr-atad5 | 0.269 |
| Sr-hse | 0.331 |
| Sr-mmp | 0.572 |
| Sr-p53 | 0.812 |
| Vol | 363.508 |
| Dense | 0.928 |
| 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 | 0.615 |
| Fsp3 | 2.373 |
| Mce-18 | 0.524 |
| Natural product-likeness | 47.5 |
| Alarm nmr | -1.121 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |