| General Information | |
|---|---|
| ZINC ID | ZINC000029124343 |
| Molecular Weight (Da) | 260 |
| SMILES | CCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 |
| Molecular Formula | C18O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 81.786 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 19 |
| LogP | 5.097 |
| Activity (Ki) in nM | 8709.64 |
| Polar Surface Area (PSA) | 20.23 |
| 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 | 0.8925578 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.56 |
| Xlogp3 | 5.18 |
| Wlogp | 4.78 |
| Mlogp | 4.19 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.49 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00535 |
| Esol solubility (mol/l) | 0.0000205 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 0.00116 |
| Ali solubility (mol/l) | 0.00000445 |
| Ali class | Moderately |
| Silicos-it logsw | -5.05 |
| Silicos-it solubility (mg/ml) | 0.00232 |
| Silicos-it solubility (mol/l) | 0.00000889 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.663 |
| Logd | 4.6 |
| Logp | 5.855 |
| F (20%) | 0.032 |
| F (30%) | 0.658 |
| Mdck | - |
| Ppb | 97.59% |
| Vdss | 1.53 |
| Fu | 2.09% |
| Cyp1a2-inh | 0.465 |
| Cyp1a2-sub | 0.891 |
| Cyp2c19-inh | 0.742 |
| Cyp2c19-sub | 0.715 |
| Cl | 4.532 |
| T12 | 0.071 |
| H-ht | 0.122 |
| Dili | 0.031 |
| Roa | 0.066 |
| Fdamdd | 0.95 |
| Skinsen | 0.931 |
| Ec | 0.748 |
| Ei | 0.984 |
| Respiratory | 0.233 |
| Bcf | 2.817 |
| Igc50 | 5.045 |
| Lc50 | 6.356 |
| Lc50dm | 5.497 |
| Nr-ar | 0.444 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.232 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.098 |
| Sr-are | 0.148 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.074 |
| Sr-mmp | 0.608 |
| Sr-p53 | 0.022 |
| Vol | 303.652 |
| Dense | 0.857 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.825 |
| Synth | 2.955 |
| Fsp3 | 0.667 |
| Mce-18 | 44.2 |
| Natural product-likeness | 0.474 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |