| General Information | |
|---|---|
| ZINC ID | ZINC000058538380 |
| Molecular Weight (Da) | 400 |
| SMILES | CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 |
| Molecular Formula | C24N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.092 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 2.298 |
| Activity (Ki) in nM | 5011.872 |
| Polar Surface Area (PSA) | 62.16 |
| 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 | 0.39460641 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.65 |
| Xlogp3 | 3.17 |
| Wlogp | 3.17 |
| Mlogp | 2.57 |
| Silicos-it log p | 2.82 |
| Consensus log p | 3.08 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 1.85E-02 |
| Esol solubility (mol/l) | 4.62E-05 |
| Esol class | Moderately |
| Ali log s | -4.15 |
| Ali solubility (mg/ml) | 2.85E-02 |
| Ali solubility (mol/l) | 7.14E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.69 |
| Silicos-it solubility (mg/ml) | 8.14E-02 |
| Silicos-it solubility (mol/l) | 2.04E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.49 |
| 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 | 1 |
| Synthetic accessibility | 5.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.794 |
| Logd | 3.612 |
| Logp | 3.569 |
| F (20%) | 0.02 |
| F (30%) | 0.013 |
| Mdck | 2.93E-05 |
| Ppb | 0.8372 |
| Vdss | 1.9 |
| Fu | 0.1947 |
| Cyp1a2-inh | 0.017 |
| Cyp1a2-sub | 0.098 |
| Cyp2c19-inh | 0.205 |
| Cyp2c19-sub | 0.827 |
| Cl | 9.661 |
| T12 | 0.226 |
| H-ht | 0.952 |
| Dili | 0.025 |
| Roa | 0.411 |
| Fdamdd | 0.953 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.941 |
| Bcf | 2.043 |
| Igc50 | 4.218 |
| Lc50 | 5.159 |
| Lc50dm | 6 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.409 |
| Nr-aromatase | 0.197 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.073 |
| Sr-are | 0.458 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.185 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.734 |
| Vol | 410.57 |
| Dense | 0.972 |
| Flex | 28 |
| Nstereo | 0.071 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.794 |
| Fsp3 | 5.246 |
| Mce-18 | 0.75 |
| Natural product-likeness | 122.571 |
| Alarm nmr | 1.712 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |