| General Information | |
|---|---|
| ZINC ID | ZINC000071319286 |
| Molecular Weight (Da) | 400 |
| SMILES | CCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1 |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.597 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.655 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 52.65 |
| 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 | 0.7368474 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.94 |
| Xlogp3 | 5.11 |
| Wlogp | 4.11 |
| Mlogp | 3.75 |
| Silicos-it log p | 4.14 |
| Consensus log p | 4.21 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 3.73E-03 |
| Esol solubility (mol/l) | 9.34E-06 |
| Esol class | Moderately |
| Ali log s | -5.96 |
| Ali solubility (mg/ml) | 4.39E-04 |
| Ali solubility (mol/l) | 1.10E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.9 |
| Silicos-it solubility (mg/ml) | 5.05E-04 |
| Silicos-it solubility (mol/l) | 1.26E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.974 |
| Logd | 4.239 |
| Logp | 5.074 |
| F (20%) | 0.965 |
| F (30%) | 0.964 |
| Mdck | 2.20E-05 |
| Ppb | 0.954 |
| Vdss | 0.826 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.106 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.66 |
| Cl | 5.404 |
| T12 | 0.248 |
| H-ht | 0.711 |
| Dili | 0.33 |
| Roa | 0.873 |
| Fdamdd | 0.483 |
| Skinsen | 0.817 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.038 |
| Bcf | 1.119 |
| Igc50 | 4.25 |
| Lc50 | 4.271 |
| Lc50dm | 5.392 |
| Nr-ar | 0.5 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.627 |
| Nr-aromatase | 0.087 |
| Nr-er | 0.308 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.075 |
| Sr-are | 0.806 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.151 |
| Sr-mmp | 0.557 |
| Sr-p53 | 0.165 |
| Vol | 435.379 |
| Dense | 0.917 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.696 |
| Fsp3 | 2.076 |
| Mce-18 | 0.667 |
| Natural product-likeness | 40 |
| Alarm nmr | -1.143 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |