| General Information | |
|---|---|
| ZINC ID | ZINC000014975806 |
| Molecular Weight (Da) | 386 |
| SMILES | COc1cc2c(cc1O)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1 |
| Molecular Formula | C23N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.222 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.651 |
| Activity (Ki) in nM | 0.692 |
| Polar Surface Area (PSA) | 60.69 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.7010675 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.65 |
| Xlogp3 | 3.95 |
| Wlogp | 4.65 |
| Mlogp | 2.37 |
| Silicos-it log p | 4.48 |
| Consensus log p | 3.82 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.00911 |
| Esol solubility (mol/l) | 0.0000236 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 0.00459 |
| Ali solubility (mol/l) | 0.0000119 |
| Ali class | Moderately |
| Silicos-it logsw | -5.32 |
| Silicos-it solubility (mg/ml) | 0.00184 |
| Silicos-it solubility (mol/l) | 0.00000476 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.919 |
| Logd | 3.665 |
| Logp | 4.451 |
| F (20%) | 0.793 |
| F (30%) | 0.21 |
| Mdck | 1.93E-05 |
| Ppb | 0.9439 |
| Vdss | 0.937 |
| Fu | 0.0526 |
| Cyp1a2-inh | 0.113 |
| Cyp1a2-sub | 0.47 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.588 |
| Cl | 8.224 |
| T12 | 0.098 |
| H-ht | 0.288 |
| Dili | 0.368 |
| Roa | 0.215 |
| Fdamdd | 0.94 |
| Skinsen | 0.265 |
| Ec | 0.003 |
| Ei | 0.116 |
| Respiratory | 0.939 |
| Bcf | 1.674 |
| Igc50 | 4.945 |
| Lc50 | 5.788 |
| Lc50dm | 6.719 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.771 |
| Nr-aromatase | 0.935 |
| Nr-er | 0.336 |
| Nr-er-lbd | 0.746 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.672 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.777 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.63 |
| Vol | 405.114 |
| Dense | 0.951 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.761 |
| Synth | 2.871 |
| Fsp3 | 0.609 |
| Mce-18 | 65.676 |
| Natural product-likeness | 0.047 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |