| General Information | |
|---|---|
| ZINC ID | ZINC000071316597 |
| Molecular Weight (Da) | 342 |
| SMILES | CN1CC[C@H](C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1 |
| Molecular Formula | C21N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.614 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 2.192 |
| Activity (Ki) in nM | 5.888 |
| Polar Surface Area (PSA) | 43.78 |
| 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 | 0.61961996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.28 |
| Xlogp3 | 2.37 |
| Wlogp | 1.75 |
| Mlogp | 2.53 |
| Silicos-it log p | 2.43 |
| Consensus log p | 2.47 |
| Esol log s | -3.44 |
| Esol solubility (mg/ml) | 1.25E-01 |
| Esol solubility (mol/l) | 3.66E-04 |
| Esol class | Soluble |
| Ali log s | -2.93 |
| Ali solubility (mg/ml) | 4.02E-01 |
| Ali solubility (mol/l) | 1.18E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.7 |
| Silicos-it solubility (mg/ml) | 6.85E-02 |
| Silicos-it solubility (mol/l) | 2.00E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.71 |
| 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 | 0 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.299 |
| Logd | 2.167 |
| Logp | 2.304 |
| F (20%) | 0.947 |
| F (30%) | 0.025 |
| Mdck | 1.35E-05 |
| Ppb | 0.6567 |
| Vdss | 3.238 |
| Fu | 0.4523 |
| Cyp1a2-inh | 0.039 |
| Cyp1a2-sub | 0.277 |
| Cyp2c19-inh | 0.152 |
| Cyp2c19-sub | 0.958 |
| Cl | 5.93 |
| T12 | 0.221 |
| H-ht | 0.737 |
| Dili | 0.275 |
| Roa | 0.282 |
| Fdamdd | 0.387 |
| Skinsen | 0.938 |
| Ec | 0.004 |
| Ei | 0.017 |
| Respiratory | 0.97 |
| Bcf | 0.55 |
| Igc50 | 3.569 |
| Lc50 | 3.639 |
| Lc50dm | 4.034 |
| Nr-ar | 0.73 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.052 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.075 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.04 |
| Sr-p53 | 0.012 |
| Vol | 366.574 |
| Dense | 0.934 |
| Flex | 23 |
| Nstereo | 0.13 |
| 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 | 0.898 |
| Fsp3 | 3.487 |
| Mce-18 | 0.667 |
| Natural product-likeness | 82.343 |
| Alarm nmr | -0.055 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |