| General Information | |
|---|---|
| ZINC ID | ZINC000004965056 |
| Molecular Weight (Da) | 297 |
| SMILES | CC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C19N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.288 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 3.246 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 46.17 |
| 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 | 1.15386688 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.11 |
| Xlogp3 | 4.08 |
| Wlogp | 3.85 |
| Mlogp | 3.12 |
| Silicos-it log p | 3.67 |
| Consensus log p | 3.57 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 1.91E-02 |
| Esol solubility (mol/l) | 6.43E-05 |
| Esol class | Moderately |
| Ali log s | -4.75 |
| Ali solubility (mg/ml) | 5.23E-03 |
| Ali solubility (mol/l) | 1.76E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.79 |
| Silicos-it solubility (mg/ml) | 4.82E-03 |
| Silicos-it solubility (mol/l) | 1.62E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.573 |
| Logd | 3.849 |
| Logp | 4.031 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | 4.34E-05 |
| Ppb | 0.769 |
| Vdss | 0.888 |
| Fu | 0.0759 |
| Cyp1a2-inh | 0.322 |
| Cyp1a2-sub | 0.425 |
| Cyp2c19-inh | 0.757 |
| Cyp2c19-sub | 0.249 |
| Cl | 0.699 |
| T12 | 0.115 |
| H-ht | 0.296 |
| Dili | 0.112 |
| Roa | 0.429 |
| Fdamdd | 0.038 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.379 |
| Bcf | 1.079 |
| Igc50 | 3.188 |
| Lc50 | 4.379 |
| Lc50dm | 4.9 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.703 |
| Nr-aromatase | 0.024 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.245 |
| Sr-are | 0.243 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.556 |
| Sr-mmp | 0.537 |
| Sr-p53 | 0.247 |
| Vol | 318.349 |
| Dense | 0.933 |
| Flex | 20 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.856 |
| Fsp3 | 3.302 |
| Mce-18 | 0.579 |
| Natural product-likeness | 58.667 |
| Alarm nmr | -0.871 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |