| General Information | |
|---|---|
| ZINC ID | ZINC000014975837 |
| Molecular Weight (Da) | 369 |
| SMILES | Cc1c(C(=O)C2C(C)(C)C2(C)C)c2ccccc2n1CCN1CCOCC1 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.765 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.625 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 0.86217975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.89 |
| Xlogp3 | 3.8 |
| Wlogp | 3.77 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.7 |
| Consensus log p | 3.76 |
| Esol log s | -4.44 |
| Esol solubility (mg/ml) | 1.35E-02 |
| Esol solubility (mol/l) | 3.67E-05 |
| Esol class | Moderately |
| Ali log s | -4.22 |
| Ali solubility (mg/ml) | 2.23E-02 |
| Ali solubility (mol/l) | 6.05E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.86 |
| Silicos-it solubility (mg/ml) | 5.06E-04 |
| Silicos-it solubility (mol/l) | 1.37E-06 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.571 |
| Logd | 3.857 |
| Logp | 4.327 |
| F (20%) | 0.023 |
| F (30%) | 0.042 |
| Mdck | 1.71E-05 |
| Ppb | 0.8927 |
| Vdss | 1.982 |
| Fu | 0.1096 |
| Cyp1a2-inh | 0.114 |
| Cyp1a2-sub | 0.121 |
| Cyp2c19-inh | 0.587 |
| Cyp2c19-sub | 0.92 |
| Cl | 5.864 |
| T12 | 0.017 |
| H-ht | 0.265 |
| Dili | 0.458 |
| Roa | 0.846 |
| Fdamdd | 0.068 |
| Skinsen | 0.174 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.798 |
| Bcf | 1.583 |
| Igc50 | 4.18 |
| Lc50 | 5.801 |
| Lc50dm | 6.015 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.12 |
| Nr-aromatase | 0.036 |
| Nr-er | 0.217 |
| Nr-er-lbd | 0.222 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.129 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.071 |
| Sr-p53 | 0.041 |
| Vol | 398.53 |
| Dense | 0.924 |
| Flex | 20 |
| Nstereo | 0.25 |
| 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 | 0.744 |
| Fsp3 | 2.608 |
| Mce-18 | 0.609 |
| Natural product-likeness | 61.838 |
| Alarm nmr | -0.828 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |