| General Information | |
|---|---|
| ZINC ID | ZINC000096938367 |
| Molecular Weight (Da) | 334 |
| SMILES | CCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21 |
| Molecular Formula | C22N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.389 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.099 |
| Activity (Ki) in nM | 263.027 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.033 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.59 |
| Xlogp3 | 4.83 |
| Wlogp | 4.84 |
| Mlogp | 4.04 |
| Silicos-it log p | 4.58 |
| Consensus log p | 4.38 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 0.00326 |
| Esol solubility (mol/l) | 0.00000974 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.0027 |
| Ali solubility (mol/l) | 0.00000807 |
| Ali class | Moderately |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.00014 |
| Silicos-it solubility (mol/l) | 0.00000041 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| 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 | 1 |
| Synthetic accessibility | 2.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.533 |
| Logd | 4.084 |
| Logp | 5.19 |
| F (20%) | 0.258 |
| F (30%) | 0.05 |
| Mdck | 1.28E-05 |
| Ppb | 0.953 |
| Vdss | 1.242 |
| Fu | 0.0203 |
| Cyp1a2-inh | 0.739 |
| Cyp1a2-sub | 0.524 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.072 |
| Cl | 4.309 |
| T12 | 0.087 |
| H-ht | 0.809 |
| Dili | 0.85 |
| Roa | 0.296 |
| Fdamdd | 0.878 |
| Skinsen | 0.382 |
| Ec | 0.003 |
| Ei | 0.092 |
| Respiratory | 0.659 |
| Bcf | 2.177 |
| Igc50 | 4.963 |
| Lc50 | 5.487 |
| Lc50dm | 5.108 |
| Nr-ar | 0.178 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.63 |
| Nr-aromatase | 0.762 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.574 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.357 |
| Sr-mmp | 0.44 |
| Sr-p53 | 0.622 |
| Vol | 367.171 |
| Dense | 0.91 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.642 |
| Synth | 1.932 |
| Fsp3 | 0.409 |
| Mce-18 | 46.452 |
| Natural product-likeness | -1.116 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |