| General Information | |
|---|---|
| ZINC ID | ZINC000084596806 |
| Molecular Weight (Da) | 458 |
| SMILES | CCN1CCC[C@@H]1Cn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C26N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.842 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.872 |
| Activity (Ki) in nM | 2137.962 |
| Polar Surface Area (PSA) | 91.64 |
| 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 | 0.65053188 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.27 |
| Xlogp3 | 1.59 |
| Wlogp | 3.13 |
| Mlogp | 2.87 |
| Silicos-it log p | 3.73 |
| Consensus log p | 2.92 |
| Esol log s | -3.35 |
| Esol solubility (mg/ml) | 2.04E-01 |
| Esol solubility (mol/l) | 4.45E-04 |
| Esol class | Soluble |
| Ali log s | -3.13 |
| Ali solubility (mg/ml) | 3.43E-01 |
| Ali solubility (mol/l) | 7.49E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.08 |
| Silicos-it solubility (mg/ml) | 3.78E-03 |
| Silicos-it solubility (mol/l) | 8.26E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 1 |
| Synthetic accessibility | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.866 |
| Logd | 2.774 |
| Logp | 3.558 |
| F (20%) | 0.98 |
| F (30%) | 0.951 |
| Mdck | 2.01E-05 |
| Ppb | 0.6517 |
| Vdss | 0.706 |
| Fu | 0.3189 |
| Cyp1a2-inh | 0.078 |
| Cyp1a2-sub | 0.864 |
| Cyp2c19-inh | 0.141 |
| Cyp2c19-sub | 0.511 |
| Cl | 1.756 |
| T12 | 0.255 |
| H-ht | 0.927 |
| Dili | 0.459 |
| Roa | 0.242 |
| Fdamdd | 0.903 |
| Skinsen | 0.254 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.66 |
| Bcf | 0.81 |
| Igc50 | 4.226 |
| Lc50 | 3.961 |
| Lc50dm | 4.124 |
| Nr-ar | 0.407 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.366 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.336 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.146 |
| Sr-are | 0.448 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.136 |
| Sr-p53 | 0.316 |
| Vol | 478.995 |
| Dense | 0.955 |
| Flex | 27 |
| Nstereo | 0.259 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.682 |
| Fsp3 | 3.274 |
| Mce-18 | 0.731 |
| Natural product-likeness | 89.067 |
| Alarm nmr | -0.777 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |