| General Information | |
|---|---|
| ZINC ID | ZINC000029554495 |
| Molecular Weight (Da) | 341 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C23O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.336 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 7.467 |
| Activity (Ki) in nM | 79.4328 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 1.257 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.46 |
| Xlogp3 | 7.95 |
| Wlogp | 6.63 |
| Mlogp | 5.05 |
| Silicos-it log p | 6.81 |
| Consensus log p | 6.18 |
| Esol log s | -6.85 |
| Esol solubility (mg/ml) | 0.0000478 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -8.65 |
| Ali solubility (mg/ml) | 0.00000076 |
| Ali solubility (mol/l) | 2.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.74 |
| Silicos-it solubility (mg/ml) | 0.0000062 |
| Silicos-it solubility (mol/l) | 1.82E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.73 |
| 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 | 1 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.414 |
| Logd | 5.036 |
| Logp | 7.979 |
| F (20%) | 0.999 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 100.11% |
| Vdss | 2.649 |
| Fu | 0.75% |
| Cyp1a2-inh | 0.603 |
| Cyp1a2-sub | 0.784 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.113 |
| Cl | 3.7 |
| T12 | 0.113 |
| H-ht | 0.064 |
| Dili | 0.17 |
| Roa | 0.145 |
| Fdamdd | 0.868 |
| Skinsen | 0.928 |
| Ec | 0.027 |
| Ei | 0.944 |
| Respiratory | 0.807 |
| Bcf | 2.224 |
| Igc50 | 5.465 |
| Lc50 | 5.98 |
| Lc50dm | 6.192 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.652 |
| Nr-aromatase | 0.453 |
| Nr-er | 0.613 |
| Nr-er-lbd | 0.537 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.901 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.595 |
| Vol | 391.013 |
| Dense | 0.87 |
| Flex | 0.583 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.555 |
| Synth | 2.427 |
| Fsp3 | 0.478 |
| Mce-18 | 16 |
| Natural product-likeness | 0.327 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |