| General Information | |
|---|---|
| ZINC ID | ZINC000014975780 |
| Molecular Weight (Da) | 370 |
| SMILES | COc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1 |
| Molecular Formula | C23N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.527 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.919 |
| Activity (Ki) in nM | 1096.48 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0.87164342 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.57 |
| Xlogp3 | 4.31 |
| Wlogp | 4.94 |
| Mlogp | 2.93 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.14 |
| Esol log s | -4.76 |
| Esol solubility (mg/ml) | 0.00638 |
| Esol solubility (mol/l) | 0.0000173 |
| Esol class | Moderately |
| Ali log s | -4.87 |
| Ali solubility (mg/ml) | 0.00495 |
| Ali solubility (mol/l) | 0.0000134 |
| Ali class | Moderately |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 0.000456 |
| Silicos-it solubility (mol/l) | 0.00000123 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.029 |
| Logd | 3.96 |
| Logp | 5.033 |
| F (20%) | 0.063 |
| F (30%) | 0.23 |
| Mdck | - |
| Ppb | 96.15% |
| Vdss | 1.018 |
| Fu | 3.61% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.501 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.672 |
| Cl | 6.961 |
| T12 | 0.053 |
| H-ht | 0.274 |
| Dili | 0.174 |
| Roa | 0.144 |
| Fdamdd | 0.915 |
| Skinsen | 0.105 |
| Ec | 0.004 |
| Ei | 0.117 |
| Respiratory | 0.941 |
| Bcf | 2.078 |
| Igc50 | 4.761 |
| Lc50 | 6.204 |
| Lc50dm | 6.666 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.327 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.175 |
| Nr-er-lbd | 0.293 |
| Nr-ppar-gamma | 0.171 |
| Sr-are | 0.606 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.604 |
| Sr-mmp | 0.628 |
| Sr-p53 | 0.048 |
| Vol | 396.323 |
| Dense | 0.932 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.701 |
| Synth | 2.782 |
| Fsp3 | 0.609 |
| Mce-18 | 63.243 |
| Natural product-likeness | -0.208 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |