| General Information | |
|---|---|
| ZINC ID | ZINC000036294592 |
| Molecular Weight (Da) | 382 |
| SMILES | CCCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1 |
| Molecular Formula | C27N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.709 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.266 |
| Activity (Ki) in nM | 7.079 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.25 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.18 |
| Xlogp3 | 7.18 |
| Wlogp | 7.12 |
| Mlogp | 4.5 |
| Silicos-it log p | 6.95 |
| Consensus log p | 5.98 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.00007 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.46 |
| Ali solubility (mg/ml) | 0.0000131 |
| Ali solubility (mol/l) | 3.44E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.79 |
| Silicos-it solubility (mg/ml) | 6.22E-08 |
| Silicos-it solubility (mol/l) | 1.63E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.53 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.912 |
| Logd | 5.21 |
| Logp | 7.111 |
| F (20%) | 0.915 |
| F (30%) | 0.95 |
| Mdck | 8.81E-06 |
| Ppb | 0.9977 |
| Vdss | 0.925 |
| Fu | 0.0042 |
| Cyp1a2-inh | 0.707 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.628 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.204 |
| T12 | 0.028 |
| H-ht | 0.048 |
| Dili | 0.933 |
| Roa | 0.224 |
| Fdamdd | 0.397 |
| Skinsen | 0.554 |
| Ec | 0.003 |
| Ei | 0.809 |
| Respiratory | 0.276 |
| Bcf | 2.315 |
| Igc50 | 5.544 |
| Lc50 | 6.455 |
| Lc50dm | 6.326 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.579 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.91 |
| Nr-er-lbd | 0.714 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.337 |
| Sr-hse | 0.239 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.179 |
| Vol | 432.108 |
| Dense | 0.882 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.235 |
| Synth | 2.156 |
| Fsp3 | 0.222 |
| Mce-18 | 20 |
| Natural product-likeness | -0.618 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |