| General Information | |
|---|---|
| ZINC ID | ZINC000071317270 |
| Molecular Weight (Da) | 370 |
| SMILES | CN1C[C@H](C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CCC1=O |
| Molecular Formula | C22N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.841 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 27 |
| LogP | 1.702 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 60.85 |
| 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 | 0.68677341 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 2.75 |
| Xlogp3 | 1.76 |
| Wlogp | 1.66 |
| Mlogp | 2.24 |
| Silicos-it log p | 2.35 |
| Consensus log p | 2.15 |
| Esol log s | -3.21 |
| Esol solubility (mg/ml) | 2.27E-01 |
| Esol solubility (mol/l) | 6.13E-04 |
| Esol class | Soluble |
| Ali log s | -2.66 |
| Ali solubility (mg/ml) | 8.19E-01 |
| Ali solubility (mol/l) | 2.21E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.85 |
| Silicos-it solubility (mg/ml) | 5.26E-02 |
| Silicos-it solubility (mol/l) | 1.42E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.047 |
| Logd | 1.988 |
| Logp | 2.177 |
| F (20%) | 0.889 |
| F (30%) | 0.717 |
| Mdck | 2.12E-05 |
| Ppb | 0.5034 |
| Vdss | 0.592 |
| Fu | 0.4711 |
| Cyp1a2-inh | 0.019 |
| Cyp1a2-sub | 0.159 |
| Cyp2c19-inh | 0.314 |
| Cyp2c19-sub | 0.914 |
| Cl | 5.119 |
| T12 | 0.288 |
| H-ht | 0.849 |
| Dili | 0.055 |
| Roa | 0.722 |
| Fdamdd | 0.709 |
| Skinsen | 0.589 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.094 |
| Bcf | 0.435 |
| Igc50 | 2.523 |
| Lc50 | 2.944 |
| Lc50dm | 5.17 |
| Nr-ar | 0.682 |
| Nr-ar-lbd | 0.059 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.519 |
| Nr-er | 0.613 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.077 |
| Sr-are | 0.413 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.222 |
| Sr-p53 | 0.031 |
| Vol | 390.024 |
| Dense | 0.949 |
| Flex | 25 |
| Nstereo | 0.12 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.87 |
| Fsp3 | 3.625 |
| Mce-18 | 0.636 |
| Natural product-likeness | 85.611 |
| Alarm nmr | 0.013 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |