| General Information | |
|---|---|
| ZINC ID | ZINC000058538326 |
| Molecular Weight (Da) | 386 |
| SMILES | CC1(C)Oc2cc(N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C23N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.978 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 28 |
| LogP | 2.386 |
| Activity (Ki) in nM | 1202.264 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.48115018 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.42 |
| Xlogp3 | 3.46 |
| Wlogp | 3.33 |
| Mlogp | 2.63 |
| Silicos-it log p | 2.44 |
| Consensus log p | 3.05 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0121 |
| Esol solubility (mol/l) | 0.0000314 |
| Esol class | Moderately |
| Ali log s | -4.45 |
| Ali solubility (mg/ml) | 0.0138 |
| Ali solubility (mol/l) | 0.0000357 |
| Ali class | Moderately |
| Silicos-it logsw | -3.3 |
| Silicos-it solubility (mg/ml) | 0.194 |
| Silicos-it solubility (mol/l) | 0.000504 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.19 |
| 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 | 5.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.482 |
| Logd | 3.824 |
| Logp | 3.979 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | 6.58E-05 |
| Ppb | 0.9426 |
| Vdss | 1.631 |
| Fu | 0.0652 |
| Cyp1a2-inh | 0.039 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.676 |
| Cyp2c19-sub | 0.887 |
| Cl | 9.004 |
| T12 | 0.17 |
| H-ht | 0.977 |
| Dili | 0.335 |
| Roa | 0.811 |
| Fdamdd | 0.951 |
| Skinsen | 0.243 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.872 |
| Bcf | 1.84 |
| Igc50 | 4.319 |
| Lc50 | 5.976 |
| Lc50dm | 5.886 |
| Nr-ar | 0.604 |
| Nr-ar-lbd | 0.826 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.342 |
| Nr-er-lbd | 0.314 |
| Nr-ppar-gamma | 0.547 |
| Sr-are | 0.85 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.877 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.917 |
| Vol | 393.274 |
| Dense | 0.98 |
| Flex | 0.036 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.772 |
| Synth | 5.343 |
| Fsp3 | 0.739 |
| Mce-18 | 123.75 |
| Natural product-likeness | 1.774 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |