| General Information | |
|---|---|
| ZINC ID | ZINC000027768188 |
| Molecular Weight (Da) | 244 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cccc1OC2(C)C |
| Molecular Formula | C16O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 73 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 0 |
| Heavy Atoms | 18 |
| LogP | 3.773 |
| Activity (Ki) in nM | 44.6684 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.878 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.73 |
| Xlogp3 | 4.99 |
| Wlogp | 4 |
| Mlogp | 3.23 |
| Silicos-it log p | 3.37 |
| Consensus log p | 3.66 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00439 |
| Esol solubility (mol/l) | 0.000018 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 0.0011 |
| Ali solubility (mol/l) | 0.00000449 |
| Ali class | Moderately |
| Silicos-it logsw | -3.95 |
| Silicos-it solubility (mg/ml) | 0.0275 |
| Silicos-it solubility (mol/l) | 0.000113 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.25 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.985 |
| Logd | 4.114 |
| Logp | 5.544 |
| F (20%) | 0.797 |
| F (30%) | 0.551 |
| Mdck | - |
| Ppb | 98.91% |
| Vdss | 5.379 |
| Fu | 3.11% |
| Cyp1a2-inh | 0.736 |
| Cyp1a2-sub | 0.755 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.83 |
| Cl | 7.561 |
| T12 | 0.244 |
| H-ht | 0.918 |
| Dili | 0.179 |
| Roa | 0.1 |
| Fdamdd | 0.881 |
| Skinsen | 0.275 |
| Ec | 0.016 |
| Ei | 0.799 |
| Respiratory | 0.698 |
| Bcf | 1.915 |
| Igc50 | 4.339 |
| Lc50 | 5.596 |
| Lc50dm | 5.873 |
| Nr-ar | 0.171 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.624 |
| Nr-aromatase | 0.608 |
| Nr-er | 0.113 |
| Nr-er-lbd | 0.196 |
| Nr-ppar-gamma | 0.264 |
| Sr-are | 0.241 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.208 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.279 |
| Vol | 266.657 |
| Dense | 0.916 |
| Flex | 0 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.699 |
| Synth | 3.44 |
| Fsp3 | 0.5 |
| Mce-18 | 61.5 |
| Natural product-likeness | 2.351 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |