| General Information | |
|---|---|
| ZINC ID | ZINC000096938070 |
| Molecular Weight (Da) | 350 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)N3CCOCC3)ccc21 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.923 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.325 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.041 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.62 |
| Xlogp3 | 4.15 |
| Wlogp | 4.08 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.33 |
| Consensus log p | 3.87 |
| Esol log s | -4.6 |
| Esol solubility (mg/ml) | 0.00878 |
| Esol solubility (mol/l) | 0.000025 |
| Esol class | Moderately |
| Ali log s | -4.58 |
| Ali solubility (mg/ml) | 0.00919 |
| Ali solubility (mol/l) | 0.0000262 |
| Ali class | Moderately |
| Silicos-it logsw | -6.24 |
| Silicos-it solubility (mg/ml) | 0.000204 |
| Silicos-it solubility (mol/l) | 0.00000058 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 2.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.132 |
| Logd | 3.699 |
| Logp | 4.515 |
| F (20%) | 0.027 |
| F (30%) | 0.16 |
| Mdck | - |
| Ppb | 93.57% |
| Vdss | 1.437 |
| Fu | 2.73% |
| Cyp1a2-inh | 0.687 |
| Cyp1a2-sub | 0.531 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.106 |
| Cl | 4.413 |
| T12 | 0.144 |
| H-ht | 0.717 |
| Dili | 0.736 |
| Roa | 0.499 |
| Fdamdd | 0.229 |
| Skinsen | 0.296 |
| Ec | 0.003 |
| Ei | 0.065 |
| Respiratory | 0.514 |
| Bcf | 1.359 |
| Igc50 | 4.488 |
| Lc50 | 5.059 |
| Lc50dm | 4.948 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.656 |
| Nr-aromatase | 0.631 |
| Nr-er | 0.297 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.643 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.286 |
| Sr-p53 | 0.488 |
| Vol | 375.961 |
| Dense | 0.931 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.637 |
| Synth | 2.024 |
| Fsp3 | 0.409 |
| Mce-18 | 45.161 |
| Natural product-likeness | -1.247 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |