| General Information | |
|---|---|
| ZINC ID | ZINC000072119831 |
| Molecular Weight (Da) | 342 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21 |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.402 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.153 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 34.89 |
| 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 | 1.107 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.6 |
| Xlogp3 | 5.58 |
| Wlogp | 5.61 |
| Mlogp | 3.77 |
| Silicos-it log p | 5.42 |
| Consensus log p | 4.8 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.000815 |
| Esol solubility (mol/l) | 0.00000238 |
| Esol class | Moderately |
| Ali log s | -6.07 |
| Ali solubility (mg/ml) | 0.000289 |
| Ali solubility (mol/l) | 0.00000084 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 0.00000217 |
| Silicos-it solubility (mol/l) | 6.34E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.881 |
| Logd | 4.562 |
| Logp | 5.765 |
| F (20%) | 0.8 |
| F (30%) | 0.94 |
| Mdck | 1.12E-05 |
| Ppb | 0.9775 |
| Vdss | 3.377 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.803 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.795 |
| Cyp2c19-sub | 0.067 |
| Cl | 4.581 |
| T12 | 0.025 |
| H-ht | 0.2 |
| Dili | 0.962 |
| Roa | 0.111 |
| Fdamdd | 0.226 |
| Skinsen | 0.398 |
| Ec | 0.003 |
| Ei | 0.621 |
| Respiratory | 0.498 |
| Bcf | 1.6 |
| Igc50 | 5.139 |
| Lc50 | 6.158 |
| Lc50dm | 6.434 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.694 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.735 |
| Nr-er-lbd | 0.704 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.52 |
| Sr-hse | 0.467 |
| Sr-mmp | 0.784 |
| Sr-p53 | 0.271 |
| Vol | 376.557 |
| Dense | 0.909 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.337 |
| Synth | 2.142 |
| Fsp3 | 0.217 |
| Mce-18 | 20 |
| Natural product-likeness | -0.888 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |