| General Information | |
|---|---|
| ZINC ID | ZINC000095552685 |
| Molecular Weight (Da) | 340 |
| SMILES | CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)cc1C(C)(C)C |
| Molecular Formula | C21N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.249 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 5.178 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.9590407 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.91 |
| Xlogp3 | 4.8 |
| Wlogp | 4.4 |
| Mlogp | 2.74 |
| Silicos-it log p | 4.53 |
| Consensus log p | 4.08 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00537 |
| Esol solubility (mol/l) | 0.0000158 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 0.000845 |
| Ali solubility (mol/l) | 0.00000248 |
| Ali class | Moderately |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 0.0000531 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.069 |
| Logd | 3.593 |
| Logp | 4.504 |
| F (20%) | 0.105 |
| F (30%) | 0.9 |
| Mdck | 1.62E-05 |
| Ppb | 0.9344 |
| Vdss | 0.992 |
| Fu | 0.0642 |
| Cyp1a2-inh | 0.379 |
| Cyp1a2-sub | 0.929 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.434 |
| Cl | 2.284 |
| T12 | 0.166 |
| H-ht | 0.218 |
| Dili | 0.768 |
| Roa | 0.124 |
| Fdamdd | 0.72 |
| Skinsen | 0.498 |
| Ec | 0.003 |
| Ei | 0.177 |
| Respiratory | 0.086 |
| Bcf | 1.354 |
| Igc50 | 4.659 |
| Lc50 | 5.61 |
| Lc50dm | 5.07 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.846 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.327 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.103 |
| Sr-are | 0.606 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.483 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.673 |
| Vol | 375.778 |
| Dense | 0.905 |
| Flex | 0.571 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.782 |
| Synth | 2.278 |
| Fsp3 | 0.429 |
| Mce-18 | 15 |
| Natural product-likeness | -0.928 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |