| General Information | |
|---|---|
| ZINC ID | ZINC000028825566 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(OC)cc1-2 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.096 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 7.066 |
| Activity (Ki) in nM | 5.888 |
| Polar Surface Area (PSA) | 38.69 |
| 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 | 1.118 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.72 |
| Xlogp3 | 7.68 |
| Wlogp | 6.83 |
| Mlogp | 4.47 |
| Silicos-it log p | 6.98 |
| Consensus log p | 6.13 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000476 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -8.33 |
| Ali solubility (mg/ml) | 0.00000178 |
| Ali solubility (mol/l) | 4.64E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.41 |
| Silicos-it solubility (mg/ml) | 0.00000148 |
| Silicos-it solubility (mol/l) | 3.86E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.18 |
| 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 | 2 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.412 |
| Logd | 5.163 |
| Logp | 7.835 |
| F (20%) | 0.998 |
| F (30%) | 0.989 |
| Mdck | 8.72E-06 |
| Ppb | 1.0039 |
| Vdss | 5.241 |
| Fu | 0.0189 |
| Cyp1a2-inh | 0.38 |
| Cyp1a2-sub | 0.852 |
| Cyp2c19-inh | 0.768 |
| Cyp2c19-sub | 0.231 |
| Cl | 3.666 |
| T12 | 0.028 |
| H-ht | 0.155 |
| Dili | 0.881 |
| Roa | 0.063 |
| Fdamdd | 0.848 |
| Skinsen | 0.219 |
| Ec | 0.003 |
| Ei | 0.659 |
| Respiratory | 0.595 |
| Bcf | 2.301 |
| Igc50 | 5.45 |
| Lc50 | 6.459 |
| Lc50dm | 6.523 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.337 |
| Nr-aromatase | 0.848 |
| Nr-er | 0.534 |
| Nr-er-lbd | 0.891 |
| Nr-ppar-gamma | 0.839 |
| Sr-are | 0.861 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.781 |
| Sr-mmp | 0.98 |
| Sr-p53 | 0.825 |
| Vol | 425.839 |
| Dense | 0.898 |
| Flex | 0.438 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.527 |
| Synth | 2.7 |
| Fsp3 | 0.52 |
| Mce-18 | 45.158 |
| Natural product-likeness | 1.003 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |