| General Information | |
|---|---|
| ZINC ID | ZINC000013813984 |
| Molecular Weight (Da) | 351 |
| SMILES | CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C)cc1-2 |
| Molecular Formula | C25O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.98 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 7.836 |
| Activity (Ki) in nM | 165.959 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.10968911 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.58 |
| Xlogp3 | 8.43 |
| Wlogp | 7.43 |
| Mlogp | 5.74 |
| Silicos-it log p | 7.9 |
| Consensus log p | 6.82 |
| Esol log s | -7.27 |
| Esol solubility (mg/ml) | 0.0000188 |
| Esol solubility (mol/l) | 5.37E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.49 |
| Ali solubility (mg/ml) | 0.00000113 |
| Ali solubility (mol/l) | 3.21E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.27 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 5.36E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.45 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.1 |
| Logd | 5.515 |
| Logp | 8.322 |
| F (20%) | 0.967 |
| F (30%) | 0.997 |
| Mdck | 5.92E-06 |
| Ppb | 1.0078 |
| Vdss | 3.712 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.168 |
| Cyp1a2-sub | 0.713 |
| Cyp2c19-inh | 0.457 |
| Cyp2c19-sub | 0.2 |
| Cl | 4.388 |
| T12 | 0.017 |
| H-ht | 0.279 |
| Dili | 0.822 |
| Roa | 0.102 |
| Fdamdd | 0.494 |
| Skinsen | 0.075 |
| Ec | 0.004 |
| Ei | 0.744 |
| Respiratory | 0.042 |
| Bcf | 3.011 |
| Igc50 | 5.468 |
| Lc50 | 6.422 |
| Lc50dm | 6.377 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.582 |
| Nr-er | 0.449 |
| Nr-er-lbd | 0.625 |
| Nr-ppar-gamma | 0.053 |
| Sr-are | 0.534 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.076 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.062 |
| Vol | 408.258 |
| Dense | 0.858 |
| Flex | 0.375 |
| 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 | 0.489 |
| Synth | 2.511 |
| Fsp3 | 0.52 |
| Mce-18 | 43.105 |
| Natural product-likeness | 0.555 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |