| General Information | |
|---|---|
| ZINC ID | ZINC000045320797 |
| Molecular Weight (Da) | 399 |
| SMILES | Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CCCN1CCOCC1 |
| Molecular Formula | C25N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.448 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.531 |
| Activity (Ki) in nM | 2089.3 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.964 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.41 |
| Xlogp3 | 4.81 |
| Wlogp | 3.82 |
| Mlogp | 3.65 |
| Silicos-it log p | 5.26 |
| Consensus log p | 4.39 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 0.0037 |
| Esol solubility (mol/l) | 0.00000928 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.00153 |
| Ali solubility (mol/l) | 0.00000384 |
| Ali class | Moderately |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000751 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| 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 | 4.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.621 |
| Logd | 4.195 |
| Logp | 5.13 |
| F (20%) | 0.017 |
| F (30%) | 0.047 |
| Mdck | - |
| Ppb | 82.89% |
| Vdss | 2.201 |
| Fu | 14.87% |
| Cyp1a2-inh | 0.059 |
| Cyp1a2-sub | 0.542 |
| Cyp2c19-inh | 0.622 |
| Cyp2c19-sub | 0.885 |
| Cl | 5.501 |
| T12 | 0.086 |
| H-ht | 0.205 |
| Dili | 0.032 |
| Roa | 0.76 |
| Fdamdd | 0.795 |
| Skinsen | 0.541 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.95 |
| Bcf | 0.688 |
| Igc50 | 3.943 |
| Lc50 | 4.726 |
| Lc50dm | 5.469 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.684 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.048 |
| Sr-are | 0.221 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.324 |
| Sr-p53 | 0.044 |
| Vol | 435.758 |
| Dense | 0.914 |
| Flex | 0.333 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.781 |
| Synth | 4.158 |
| Fsp3 | 0.72 |
| Mce-18 | 87.791 |
| Natural product-likeness | -0.153 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |