| General Information | |
|---|---|
| ZINC ID | ZINC000096938360 |
| Molecular Weight (Da) | 310 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21 |
| Molecular Formula | C19N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.221 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 4.706 |
| Activity (Ki) in nM | 1380.384 |
| Polar Surface Area (PSA) | 44.12 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.89988642 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.4 |
| Xlogp3 | 4.55 |
| Wlogp | 4.56 |
| Mlogp | 2.93 |
| Silicos-it log p | 4.23 |
| Consensus log p | 3.93 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 0.00803 |
| Esol solubility (mol/l) | 0.0000259 |
| Esol class | Moderately |
| Ali log s | -5.2 |
| Ali solubility (mg/ml) | 0.00196 |
| Ali solubility (mol/l) | 0.00000632 |
| Ali class | Moderately |
| Silicos-it logsw | -6.23 |
| Silicos-it solubility (mg/ml) | 0.000182 |
| Silicos-it solubility (mol/l) | 0.00000058 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| 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 | 2.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.015 |
| Logd | 4.056 |
| Logp | 4.86 |
| F (20%) | 0.608 |
| F (30%) | 0.903 |
| Mdck | 1.68E-05 |
| Ppb | 0.9549 |
| Vdss | 2.738 |
| Fu | 0.017 |
| Cyp1a2-inh | 0.939 |
| Cyp1a2-sub | 0.354 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.096 |
| Cl | 7.794 |
| T12 | 0.044 |
| H-ht | 0.099 |
| Dili | 0.806 |
| Roa | 0.055 |
| Fdamdd | 0.944 |
| Skinsen | 0.115 |
| Ec | 0.003 |
| Ei | 0.672 |
| Respiratory | 0.603 |
| Bcf | 1.409 |
| Igc50 | 4.923 |
| Lc50 | 5.584 |
| Lc50dm | 5.353 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.851 |
| Nr-aromatase | 0.833 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.323 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.56 |
| Sr-atad5 | 0.363 |
| Sr-hse | 0.681 |
| Sr-mmp | 0.403 |
| Sr-p53 | 0.827 |
| Vol | 332.63 |
| Dense | 0.932 |
| Flex | 0.438 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.495 |
| Synth | 2.134 |
| Fsp3 | 0.368 |
| Mce-18 | 16 |
| Natural product-likeness | -0.744 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |