| General Information | |
|---|---|
| ZINC ID | ZINC000003958763 |
| Molecular Weight (Da) | 327 |
| SMILES | CCOC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C20N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.16 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.71 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 55.4 |
| 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 | 1.06839191 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.14 |
| Xlogp3 | 4.6 |
| Wlogp | 3.83 |
| Mlogp | 3.57 |
| Silicos-it log p | 3.58 |
| Consensus log p | 3.74 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 9.08E-03 |
| Esol solubility (mol/l) | 2.77E-05 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 1.06E-03 |
| Ali solubility (mol/l) | 3.25E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.92 |
| Silicos-it solubility (mg/ml) | 3.94E-03 |
| Silicos-it solubility (mol/l) | 1.20E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| 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 | 4.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.014 |
| Logd | 4.182 |
| Logp | 4.641 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.68E-05 |
| Ppb | 0.8429 |
| Vdss | 0.704 |
| Fu | 0.032 |
| Cyp1a2-inh | 0.271 |
| Cyp1a2-sub | 0.217 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.209 |
| Cl | 3.522 |
| T12 | 0.063 |
| H-ht | 0.198 |
| Dili | 0.113 |
| Roa | 0.129 |
| Fdamdd | 0.039 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.183 |
| Bcf | 0.878 |
| Igc50 | 3.526 |
| Lc50 | 4.619 |
| Lc50dm | 5.228 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.848 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.184 |
| Sr-are | 0.221 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.597 |
| Sr-mmp | 0.545 |
| Sr-p53 | 0.282 |
| Vol | 344.435 |
| Dense | 0.95 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.85 |
| Fsp3 | 3.272 |
| Mce-18 | 0.6 |
| Natural product-likeness | 57.75 |
| Alarm nmr | -0.897 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |