| General Information | |
|---|---|
| ZINC ID | ZINC000013557638 |
| Molecular Weight (Da) | 353 |
| SMILES | CCCC#CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C24O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.787 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 7.131 |
| Activity (Ki) in nM | 19.0546 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.896 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 4.5 |
| Xlogp3 | 7.85 |
| Wlogp | 6.21 |
| Mlogp | 4.95 |
| Silicos-it log p | 6.28 |
| Consensus log p | 5.96 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000467 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -8.32 |
| Ali solubility (mg/ml) | 0.0000017 |
| Ali solubility (mol/l) | 4.83E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.39 |
| Silicos-it solubility (mg/ml) | 0.000142 |
| Silicos-it solubility (mol/l) | 0.0000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.88 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.642 |
| Logd | 5.271 |
| Logp | 7.576 |
| F (20%) | 0.992 |
| F (30%) | 0.982 |
| Mdck | - |
| Ppb | 99.29% |
| Vdss | 5.175 |
| Fu | 0.97% |
| Cyp1a2-inh | 0.288 |
| Cyp1a2-sub | 0.771 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.743 |
| Cl | 5.017 |
| T12 | 0.112 |
| H-ht | 0.957 |
| Dili | 0.094 |
| Roa | 0.076 |
| Fdamdd | 0.958 |
| Skinsen | 0.834 |
| Ec | 0.006 |
| Ei | 0.344 |
| Respiratory | 0.404 |
| Bcf | 2.982 |
| Igc50 | 5.197 |
| Lc50 | 6.169 |
| Lc50dm | 6.329 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.692 |
| Nr-aromatase | 0.747 |
| Nr-er | 0.2 |
| Nr-er-lbd | 0.158 |
| Nr-ppar-gamma | 0.796 |
| Sr-are | 0.781 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.224 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.459 |
| Vol | 399.752 |
| Dense | 0.881 |
| Flex | 0.235 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.401 |
| Synth | 3.811 |
| Fsp3 | 0.583 |
| Mce-18 | 62 |
| Natural product-likeness | 2.169 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |