| General Information | |
|---|---|
| ZINC ID | ZINC000045259963 |
| Molecular Weight (Da) | 357 |
| SMILES | Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1N1CCOCC1 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.979 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.843 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.79922241 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.2 |
| Xlogp3 | 4.28 |
| Wlogp | 3.4 |
| Mlogp | 3.29 |
| Silicos-it log p | 4.08 |
| Consensus log p | 3.65 |
| Esol log s | -4.65 |
| Esol solubility (mg/ml) | 0.00792 |
| Esol solubility (mol/l) | 0.0000222 |
| Esol class | Moderately |
| Ali log s | -4.87 |
| Ali solubility (mg/ml) | 0.00486 |
| Ali solubility (mol/l) | 0.0000136 |
| Ali class | Moderately |
| Silicos-it logsw | -5.54 |
| Silicos-it solubility (mg/ml) | 0.00102 |
| Silicos-it solubility (mol/l) | 0.00000286 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| 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 | 2 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.571 |
| Logd | 3.799 |
| Logp | 4.783 |
| F (20%) | 0.006 |
| F (30%) | 0.028 |
| Mdck | 2.26E-05 |
| Ppb | 0.9033 |
| Vdss | 0.731 |
| Fu | 0.0942 |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.475 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.801 |
| Cl | 5.029 |
| T12 | 0.202 |
| H-ht | 0.358 |
| Dili | 0.213 |
| Roa | 0.623 |
| Fdamdd | 0.828 |
| Skinsen | 0.569 |
| Ec | 0.004 |
| Ei | 0.021 |
| Respiratory | 0.485 |
| Bcf | 0.884 |
| Igc50 | 3.915 |
| Lc50 | 4.668 |
| Lc50dm | 5.643 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.739 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.105 |
| Sr-are | 0.506 |
| Sr-atad5 | 0.031 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.448 |
| Sr-p53 | 0.546 |
| Vol | 383.87 |
| Dense | 0.928 |
| Flex | 0.19 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.896 |
| Synth | 4.085 |
| Fsp3 | 0.682 |
| Mce-18 | 89.865 |
| Natural product-likeness | -0.306 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |