| General Information | |
|---|---|
| ZINC ID | ZINC000066078401 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2ccc(C)nc21 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.186 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 5.016 |
| Activity (Ki) in nM | 95.4993 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0.81403958 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.79 |
| Xlogp3 | 4.39 |
| Wlogp | 4.35 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.68 |
| Consensus log p | 4.01 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 0.00841 |
| Esol solubility (mol/l) | 0.0000228 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 0.00131 |
| Ali solubility (mol/l) | 0.00000354 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.0000945 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| 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 | 3 |
| Synthetic accessibility | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.426 |
| Logd | 3.656 |
| Logp | 5.096 |
| F (20%) | 0.116 |
| F (30%) | 0.948 |
| Mdck | - |
| Ppb | 87.70% |
| Vdss | 2.445 |
| Fu | 6.08% |
| Cyp1a2-inh | 0.289 |
| Cyp1a2-sub | 0.616 |
| Cyp2c19-inh | 0.634 |
| Cyp2c19-sub | 0.24 |
| Cl | 2.873 |
| T12 | 0.047 |
| H-ht | 0.506 |
| Dili | 0.774 |
| Roa | 0.354 |
| Fdamdd | 0.166 |
| Skinsen | 0.598 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.667 |
| Bcf | 1 |
| Igc50 | 4.627 |
| Lc50 | 5.112 |
| Lc50dm | 5.118 |
| Nr-ar | 0.133 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.233 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.294 |
| Sr-are | 0.528 |
| Sr-atad5 | 0.143 |
| Sr-hse | 0.462 |
| Sr-mmp | 0.532 |
| Sr-p53 | 0.74 |
| Vol | 398.151 |
| Dense | 0.927 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.738 |
| Synth | 2.279 |
| Fsp3 | 0.591 |
| Mce-18 | 39.829 |
| Natural product-likeness | -1.132 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |