| General Information | |
|---|---|
| ZINC ID | ZINC000029569615 |
| Molecular Weight (Da) | 385 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C=O)C[C@@H]21 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.463 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.62 |
| Activity (Ki) in nM | 2.63 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 0.997 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.1 |
| Xlogp3 | 9.23 |
| Wlogp | 6.43 |
| Mlogp | 4.28 |
| Silicos-it log p | 6.39 |
| Consensus log p | 6.09 |
| Esol log s | -7.74 |
| Esol solubility (mg/ml) | 0.00000707 |
| Esol solubility (mol/l) | 1.84E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.11 |
| Ali solubility (mg/ml) | 3.01E-08 |
| Ali solubility (mol/l) | 7.83E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.0000818 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.09 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.816 |
| Logd | 5.492 |
| Logp | 8.017 |
| F (20%) | 0.997 |
| F (30%) | 0.985 |
| Mdck | 1.17E-05 |
| Ppb | 0.9947 |
| Vdss | 4.018 |
| Fu | 0.0258 |
| Cyp1a2-inh | 0.163 |
| Cyp1a2-sub | 0.92 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.825 |
| Cl | 2.185 |
| T12 | 0.103 |
| H-ht | 0.814 |
| Dili | 0.208 |
| Roa | 0.068 |
| Fdamdd | 0.96 |
| Skinsen | 0.929 |
| Ec | 0.04 |
| Ei | 0.767 |
| Respiratory | 0.956 |
| Bcf | 2.18 |
| Igc50 | 5.341 |
| Lc50 | 6.092 |
| Lc50dm | 6.117 |
| Nr-ar | 0.112 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.161 |
| Nr-aromatase | 0.825 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.421 |
| Nr-ppar-gamma | 0.72 |
| Sr-are | 0.735 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.223 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.674 |
| Vol | 428.475 |
| Dense | 0.897 |
| Flex | 0.412 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.435 |
| Synth | 3.863 |
| Fsp3 | 0.64 |
| Mce-18 | 71.366 |
| Natural product-likeness | 1.862 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |