| General Information | |
|---|---|
| ZINC ID | ZINC000004170167 |
| Molecular Weight (Da) | 295 |
| SMILES | O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C20N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.692 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 22 |
| LogP | 4.243 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 0.93437975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.27 |
| Xlogp3 | 4.25 |
| Wlogp | 3.8 |
| Mlogp | 4.31 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.91 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 1.13E-02 |
| Esol solubility (mol/l) | 3.81E-05 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.21E-02 |
| Ali solubility (mol/l) | 4.09E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.57 |
| Silicos-it solubility (mg/ml) | 7.97E-03 |
| Silicos-it solubility (mol/l) | 2.70E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 4.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.552 |
| Logd | 4.181 |
| Logp | 5.038 |
| F (20%) | 0.003 |
| F (30%) | 0.024 |
| Mdck | 2.22E-05 |
| Ppb | 0.8356 |
| Vdss | 1.484 |
| Fu | 0.0357 |
| Cyp1a2-inh | 0.211 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.676 |
| Cyp2c19-sub | 0.8 |
| Cl | 2.734 |
| T12 | 0.035 |
| H-ht | 0.348 |
| Dili | 0.051 |
| Roa | 0.161 |
| Fdamdd | 0.092 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.376 |
| Bcf | 3.324 |
| Igc50 | 4.138 |
| Lc50 | 4.904 |
| Lc50dm | 5.786 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.627 |
| Nr-aromatase | 0.652 |
| Nr-er | 0.328 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.67 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.298 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.48 |
| Vol | 320.935 |
| Dense | 0.92 |
| Flex | 24 |
| Nstereo | 0.083 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.761 |
| Fsp3 | 3.461 |
| Mce-18 | 0.65 |
| Natural product-likeness | 69.697 |
| Alarm nmr | -0.894 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |