| General Information | |
|---|---|
| ZINC ID | ZINC000013678343 |
| Molecular Weight (Da) | 413 |
| SMILES | CCCCCn1cc(C(=O)N[C@@H](C)c2cccc3ccccc23)c(=O)c2ccccc21 |
| Molecular Formula | C27N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.737 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.979 |
| Activity (Ki) in nM | 173.78 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.10716378 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.38 |
| Xlogp3 | 6.67 |
| Wlogp | 5.51 |
| Mlogp | 3.64 |
| Silicos-it log p | 5.91 |
| Consensus log p | 5.22 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 1.16E-04 |
| Esol solubility (mol/l) | 2.82E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.55 |
| Ali solubility (mg/ml) | 1.17E-05 |
| Ali solubility (mol/l) | 2.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.33 |
| Silicos-it solubility (mg/ml) | 1.94E-07 |
| Silicos-it solubility (mol/l) | 4.70E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.08 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.23 |
| Logd | 4.111 |
| Logp | 5.678 |
| F (20%) | 0.77 |
| F (30%) | 0.974 |
| Mdck | 1.20E-05 |
| Ppb | 0.9726 |
| Vdss | 1.414 |
| Fu | 0.0097 |
| Cyp1a2-inh | 0.459 |
| Cyp1a2-sub | 0.521 |
| Cyp2c19-inh | 0.795 |
| Cyp2c19-sub | 0.071 |
| Cl | 2.99 |
| T12 | 0.024 |
| H-ht | 0.749 |
| Dili | 0.955 |
| Roa | 0.057 |
| Fdamdd | 0.939 |
| Skinsen | 0.627 |
| Ec | 0.003 |
| Ei | 0.154 |
| Respiratory | 0.777 |
| Bcf | 2.073 |
| Igc50 | 5.194 |
| Lc50 | 6.224 |
| Lc50dm | 6.107 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.759 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.565 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.466 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.263 |
| Sr-hse | 0.515 |
| Sr-mmp | 0.76 |
| Sr-p53 | 0.611 |
| Vol | 451.895 |
| Dense | 0.912 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.388 |
| Fsp3 | 2.559 |
| Mce-18 | 0.259 |
| Natural product-likeness | 44 |
| Alarm nmr | -1.107 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |