| General Information | |
|---|---|
| ZINC ID | ZINC000084669245 |
| Molecular Weight (Da) | 391 |
| SMILES | CC1(C)Oc2cc(C(=O)c3c[nH]c4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C24N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.224 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 3.716 |
| Activity (Ki) in nM | 1047.13 |
| Polar Surface Area (PSA) | 82.55 |
| 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 | 0.96955055 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.7 |
| Xlogp3 | 3.94 |
| Wlogp | 4.52 |
| Mlogp | 2.35 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.59 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 0.00391 |
| Esol solubility (mol/l) | 0.00001 |
| Esol class | Moderately |
| Ali log s | -5.37 |
| Ali solubility (mg/ml) | 0.00166 |
| Ali solubility (mol/l) | 0.00000423 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 0.000206 |
| Silicos-it solubility (mol/l) | 0.00000052 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| 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 | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.75 |
| Logd | 3.872 |
| Logp | 4.849 |
| F (20%) | 0.007 |
| F (30%) | 0.775 |
| Mdck | - |
| Ppb | 100.11% |
| Vdss | 0.599 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.821 |
| Cyp1a2-sub | 0.84 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.15 |
| Cl | 3.863 |
| T12 | 0.225 |
| H-ht | 0.945 |
| Dili | 0.637 |
| Roa | 0.816 |
| Fdamdd | 0.972 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.832 |
| Bcf | 1.109 |
| Igc50 | 5.122 |
| Lc50 | 6.121 |
| Lc50dm | 6.552 |
| Nr-ar | 0.07 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.964 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.367 |
| Nr-er-lbd | 0.937 |
| Nr-ppar-gamma | 0.486 |
| Sr-are | 0.772 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.918 |
| Sr-mmp | 0.976 |
| Sr-p53 | 0.874 |
| Vol | 405.944 |
| Dense | 0.964 |
| Flex | 0.074 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.561 |
| Synth | 3.612 |
| Fsp3 | 0.375 |
| Mce-18 | 99.303 |
| Natural product-likeness | 1.458 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |