| General Information | |
|---|---|
| ZINC ID | ZINC000014975862 |
| Molecular Weight (Da) | 370 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CO)cc23)C1(C)C |
| Molecular Formula | C23N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.88 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.33 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 51.46 |
| 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 | 0.74433445 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.67 |
| Xlogp3 | 3.45 |
| Wlogp | 4.27 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.81 |
| Consensus log p | 3.77 |
| Esol log s | -4.22 |
| Esol solubility (mg/ml) | 2.22E-02 |
| Esol solubility (mol/l) | 6.01E-05 |
| Esol class | Moderately |
| Ali log s | -4.21 |
| Ali solubility (mg/ml) | 2.27E-02 |
| Ali solubility (mol/l) | 6.14E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.61 |
| Silicos-it solubility (mg/ml) | 9.05E-04 |
| Silicos-it solubility (mol/l) | 2.45E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.1 |
| 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 | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.89 |
| Logd | 3.32 |
| Logp | 4.278 |
| F (20%) | 0.019 |
| F (30%) | 0.012 |
| Mdck | 1.92E-05 |
| Ppb | 0.8893 |
| Vdss | 1.154 |
| Fu | 0.1543 |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.128 |
| Cyp2c19-inh | 0.795 |
| Cyp2c19-sub | 0.302 |
| Cl | 6.22 |
| T12 | 0.08 |
| H-ht | 0.332 |
| Dili | 0.38 |
| Roa | 0.655 |
| Fdamdd | 0.927 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.906 |
| Bcf | 1.879 |
| Igc50 | 4.587 |
| Lc50 | 5.466 |
| Lc50dm | 5.982 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.21 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.321 |
| Nr-er-lbd | 0.17 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.55 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.384 |
| Sr-mmp | 0.701 |
| Sr-p53 | 0.079 |
| Vol | 396.323 |
| Dense | 0.932 |
| 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 | 0.794 |
| Fsp3 | 2.803 |
| Mce-18 | 0.609 |
| Natural product-likeness | 63.243 |
| Alarm nmr | -0.21 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |