| General Information | |
|---|---|
| ZINC ID | ZINC000036294632 |
| Molecular Weight (Da) | 418 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc2ccccc2c1 |
| Molecular Formula | C30N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.558 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 7.718 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.23629534 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.58 |
| Xlogp3 | 7.89 |
| Wlogp | 7.88 |
| Mlogp | 4.91 |
| Silicos-it log p | 7.6 |
| Consensus log p | 6.57 |
| Esol log s | -7.52 |
| Esol solubility (mg/ml) | 0.0000127 |
| Esol solubility (mol/l) | 3.05E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.2 |
| Ali solubility (mg/ml) | 0.00000263 |
| Ali solubility (mol/l) | 6.30E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.03 |
| Silicos-it solubility (mg/ml) | 3.91E-09 |
| Silicos-it solubility (mol/l) | 9.38E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.25 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.302 |
| Logd | 5.439 |
| Logp | 7.645 |
| F (20%) | 0.925 |
| F (30%) | 0.964 |
| Mdck | 7.81E-06 |
| Ppb | 1.0078 |
| Vdss | 1.046 |
| Fu | 0.0035 |
| Cyp1a2-inh | 0.606 |
| Cyp1a2-sub | 0.175 |
| Cyp2c19-inh | 0.402 |
| Cyp2c19-sub | 0.053 |
| Cl | 4.351 |
| T12 | 0.021 |
| H-ht | 0.08 |
| Dili | 0.938 |
| Roa | 0.26 |
| Fdamdd | 0.428 |
| Skinsen | 0.688 |
| Ec | 0.003 |
| Ei | 0.816 |
| Respiratory | 0.156 |
| Bcf | 2.227 |
| Igc50 | 5.714 |
| Lc50 | 6.335 |
| Lc50dm | 6.445 |
| Nr-ar | 0.062 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.679 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.914 |
| Nr-er-lbd | 0.806 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.745 |
| Sr-hse | 0.13 |
| Sr-mmp | 0.873 |
| Sr-p53 | 0.436 |
| Vol | 470.167 |
| Dense | 0.887 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.195 |
| Synth | 2.271 |
| Fsp3 | 0.167 |
| Mce-18 | 25 |
| Natural product-likeness | -0.584 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |