| General Information | |
|---|---|
| ZINC ID | ZINC000014975826 |
| Molecular Weight (Da) | 385 |
| SMILES | COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.329 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.326 |
| Activity (Ki) in nM | 234.423 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.7135328 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.14 |
| Xlogp3 | 3.37 |
| Wlogp | 3.47 |
| Mlogp | 2.1 |
| Silicos-it log p | 4.24 |
| Consensus log p | 3.46 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 2.49E-02 |
| Esol solubility (mol/l) | 6.47E-05 |
| Esol class | Moderately |
| Ali log s | -3.97 |
| Ali solubility (mg/ml) | 4.16E-02 |
| Ali solubility (mol/l) | 1.08E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 9.88E-04 |
| Silicos-it solubility (mol/l) | 2.57E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.737 |
| Logd | 3.709 |
| Logp | 4.284 |
| F (20%) | 0.837 |
| F (30%) | 0.083 |
| Mdck | 1.53E-05 |
| Ppb | 0.8203 |
| Vdss | 2.03 |
| Fu | 0.1695 |
| Cyp1a2-inh | 0.099 |
| Cyp1a2-sub | 0.274 |
| Cyp2c19-inh | 0.623 |
| Cyp2c19-sub | 0.901 |
| Cl | 7.884 |
| T12 | 0.037 |
| H-ht | 0.526 |
| Dili | 0.751 |
| Roa | 0.672 |
| Fdamdd | 0.26 |
| Skinsen | 0.325 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.916 |
| Bcf | 1.361 |
| Igc50 | 4.023 |
| Lc50 | 5.347 |
| Lc50dm | 6.087 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.155 |
| Nr-er | 0.199 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.514 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.05 |
| Sr-p53 | 0.049 |
| Vol | 407.32 |
| Dense | 0.943 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.71 |
| Fsp3 | 2.597 |
| Mce-18 | 0.609 |
| Natural product-likeness | 61.838 |
| Alarm nmr | -0.884 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |