| General Information | |
|---|---|
| ZINC ID | ZINC000073164796 |
| Molecular Weight (Da) | 495 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCCOC(CO)CO)c1 |
| Molecular Formula | C30O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.502 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 35 |
| LogP | 8.339 |
| Activity (Ki) in nM | 1659.587 |
| Polar Surface Area (PSA) | 79.15 |
| 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 | 0.81400328 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.8 |
| Ilogp | 5.79 |
| Xlogp3 | 9.15 |
| Wlogp | 7.29 |
| Mlogp | 4.16 |
| Silicos-it log p | 8.64 |
| Consensus log p | 7.01 |
| Esol log s | -7.28 |
| Esol solubility (mg/ml) | 0.0000259 |
| Esol solubility (mol/l) | 5.24E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.71 |
| Ali solubility (mg/ml) | 9.68E-09 |
| Ali solubility (mol/l) | 1.96E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.93 |
| Silicos-it solubility (mg/ml) | 0.00000058 |
| Silicos-it solubility (mol/l) | 1.17E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.139 |
| Logd | 4.576 |
| Logp | 8.498 |
| F (20%) | 0.989 |
| F (30%) | 0.975 |
| Mdck | 1.40E-05 |
| Ppb | 0.9917 |
| Vdss | 1.721 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.18 |
| Cyp2c19-inh | 0.312 |
| Cyp2c19-sub | 0.054 |
| Cl | 6.604 |
| T12 | 0.154 |
| H-ht | 0.028 |
| Dili | 0.015 |
| Roa | 0.033 |
| Fdamdd | 0.023 |
| Skinsen | 0.962 |
| Ec | 0.004 |
| Ei | 0.564 |
| Respiratory | 0.256 |
| Bcf | 1.295 |
| Igc50 | 5.821 |
| Lc50 | 4.965 |
| Lc50dm | 5.34 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.539 |
| Nr-er | 0.642 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.123 |
| Sr-are | 0.668 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.853 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.123 |
| Vol | 554.921 |
| Dense | 0.891 |
| Flex | 3.833 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.139 |
| Synth | 2.732 |
| Fsp3 | 0.8 |
| Mce-18 | 10 |
| Natural product-likeness | 0.488 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |