| General Information | |
|---|---|
| ZINC ID | ZINC000058540841 |
| 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 | 8709.636 |
| 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 | 0.39460641 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.71 |
| Xlogp3 | 3.17 |
| Wlogp | 3.17 |
| Mlogp | 2.57 |
| Silicos-it log p | 2.82 |
| Consensus log p | 3.09 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 0.0185 |
| Esol solubility (mol/l) | 0.0000462 |
| Esol class | Moderately |
| Ali log s | -4.15 |
| Ali solubility (mg/ml) | 0.0285 |
| Ali solubility (mol/l) | 0.0000714 |
| Ali class | Moderately |
| Silicos-it logsw | -3.69 |
| Silicos-it solubility (mg/ml) | 0.0814 |
| Silicos-it solubility (mol/l) | 0.000204 |
| 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 | -3.335 |
| Logd | 3.421 |
| Logp | 3.531 |
| F (20%) | 0.006 |
| F (30%) | 0.006 |
| Mdck | 2.15E-05 |
| Ppb | 0.8177 |
| Vdss | 1.624 |
| Fu | 0.2005 |
| Cyp1a2-inh | 0.016 |
| Cyp1a2-sub | 0.095 |
| Cyp2c19-inh | 0.241 |
| Cyp2c19-sub | 0.817 |
| Cl | 10.172 |
| T12 | 0.203 |
| H-ht | 0.968 |
| Dili | 0.031 |
| Roa | 0.452 |
| Fdamdd | 0.959 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.901 |
| Bcf | 2.164 |
| Igc50 | 4.414 |
| Lc50 | 5.948 |
| Lc50dm | 6.252 |
| Nr-ar | 0.13 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.199 |
| Nr-aromatase | 0.338 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.492 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.282 |
| Sr-mmp | 0.831 |
| Sr-p53 | 0.638 |
| Vol | 410.57 |
| Dense | 0.972 |
| Flex | 0.071 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.794 |
| Synth | 5.246 |
| Fsp3 | 0.75 |
| Mce-18 | 122.571 |
| Natural product-likeness | 1.712 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |