| General Information | |
|---|---|
| ZINC ID | ZINC000028572686 |
| Molecular Weight (Da) | 337 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCC3)cc1OC2(C)C |
| Molecular Formula | C22N1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.424 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 25 |
| LogP | 5.107 |
| Activity (Ki) in nM | 28.1838 |
| Polar Surface Area (PSA) | 53.25 |
| 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 | 0.787 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.74 |
| Xlogp3 | 6.07 |
| Wlogp | 5.34 |
| Mlogp | 3.65 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.73 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000457 |
| Esol solubility (mol/l) | 0.00000136 |
| Esol class | Moderately |
| Ali log s | -6.97 |
| Ali solubility (mg/ml) | 0.0000363 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.37 |
| Silicos-it solubility (mg/ml) | 0.00143 |
| Silicos-it solubility (mol/l) | 0.00000423 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.05 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.019 |
| Logd | 4.504 |
| Logp | 6.533 |
| F (20%) | 0.835 |
| F (30%) | 0.254 |
| Mdck | - |
| Ppb | 99.19% |
| Vdss | 4.583 |
| Fu | 1.37% |
| Cyp1a2-inh | 0.217 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.381 |
| Cl | 2.782 |
| T12 | 0.149 |
| H-ht | 0.695 |
| Dili | 0.167 |
| Roa | 0.819 |
| Fdamdd | 0.941 |
| Skinsen | 0.037 |
| Ec | 0.004 |
| Ei | 0.149 |
| Respiratory | 0.977 |
| Bcf | 2.577 |
| Igc50 | 4.776 |
| Lc50 | 6.398 |
| Lc50dm | 5.689 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.587 |
| Nr-ahr | 0.714 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.687 |
| Nr-er-lbd | 0.621 |
| Nr-ppar-gamma | 0.893 |
| Sr-are | 0.758 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.829 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.962 |
| Vol | 367.601 |
| Dense | 0.917 |
| Flex | 0.045 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.704 |
| Synth | 3.899 |
| Fsp3 | 0.591 |
| Mce-18 | 89.286 |
| Natural product-likeness | 1.734 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |