| General Information | |
|---|---|
| ZINC ID | ZINC000003895058 |
| Molecular Weight (Da) | 299 |
| SMILES | CCOc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |
| Molecular Formula | C19N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.096 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 22 |
| LogP | 3.838 |
| Activity (Ki) in nM | 1202.264 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 1.05180275 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.4 |
| Xlogp3 | 4.02 |
| Wlogp | 4.05 |
| Mlogp | 3.47 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.72 |
| Esol log s | -4.1 |
| Esol solubility (mg/ml) | 2.37E-02 |
| Esol solubility (mol/l) | 7.93E-05 |
| Esol class | Moderately |
| Ali log s | -4.53 |
| Ali solubility (mg/ml) | 8.88E-03 |
| Ali solubility (mol/l) | 2.97E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.99 |
| Silicos-it solubility (mg/ml) | 3.10E-03 |
| Silicos-it solubility (mol/l) | 1.04E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.734 |
| Logd | 4.28 |
| Logp | 4.5 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 3.58E-05 |
| Ppb | 0.8921 |
| Vdss | 1.08 |
| Fu | 0.02 |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.255 |
| Cyp2c19-inh | 0.65 |
| Cyp2c19-sub | 0.331 |
| Cl | 3.144 |
| T12 | 0.072 |
| H-ht | 0.4 |
| Dili | 0.057 |
| Roa | 0.138 |
| Fdamdd | 0.065 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.563 |
| Bcf | 2.921 |
| Igc50 | 3.684 |
| Lc50 | 4.995 |
| Lc50dm | 6.209 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.877 |
| Nr-aromatase | 0.408 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.093 |
| Sr-are | 0.432 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.673 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.537 |
| Vol | 320.986 |
| Dense | 0.932 |
| Flex | 19 |
| Nstereo | 0.263 |
| 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 | 0.903 |
| Fsp3 | 3.193 |
| Mce-18 | 0.632 |
| Natural product-likeness | 55.548 |
| Alarm nmr | -1.118 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |