| General Information | |
|---|---|
| ZINC ID | ZINC000028822151 |
| Molecular Weight (Da) | 367 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)OC)c1 |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.475 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 27 |
| LogP | 7.858 |
| Activity (Ki) in nM | 2.291 |
| Polar Surface Area (PSA) | 26.3 |
| 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 | 1.065 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.8 |
| Xlogp3 | 8.51 |
| Wlogp | 7.01 |
| Mlogp | 5.93 |
| Silicos-it log p | 7.8 |
| Consensus log p | 6.81 |
| Esol log s | -7.21 |
| Esol solubility (mg/ml) | 0.0000227 |
| Esol solubility (mol/l) | 6.18E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.93 |
| Ali solubility (mg/ml) | 0.00000042 |
| Ali solubility (mol/l) | 1.16E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.95 |
| Silicos-it solubility (mg/ml) | 0.00000041 |
| Silicos-it solubility (mol/l) | 1.13E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.167 |
| Logd | 5.196 |
| Logp | 8.115 |
| F (20%) | 0.996 |
| F (30%) | 0.992 |
| Mdck | 7.81E-06 |
| Ppb | 1.0035 |
| Vdss | 1.146 |
| Fu | 0.0137 |
| Cyp1a2-inh | 0.252 |
| Cyp1a2-sub | 0.813 |
| Cyp2c19-inh | 0.717 |
| Cyp2c19-sub | 0.157 |
| Cl | 5.606 |
| T12 | 0.037 |
| H-ht | 0.088 |
| Dili | 0.417 |
| Roa | 0.09 |
| Fdamdd | 0.22 |
| Skinsen | 0.525 |
| Ec | 0.013 |
| Ei | 0.733 |
| Respiratory | 0.204 |
| Bcf | 2.8 |
| Igc50 | 5.503 |
| Lc50 | 5.942 |
| Lc50dm | 6.362 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.474 |
| Nr-er-lbd | 0.093 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.155 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.089 |
| Sr-mmp | 0.316 |
| Sr-p53 | 0.017 |
| Vol | 422.968 |
| Dense | 0.866 |
| Flex | 0.692 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.371 |
| Synth | 2.243 |
| Fsp3 | 0.48 |
| Mce-18 | 16 |
| Natural product-likeness | -0.147 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |