| General Information | |
|---|---|
| ZINC ID | ZINC000013557649 |
| Molecular Weight (Da) | 296 |
| SMILES | C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C20O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.394 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 5.813 |
| Activity (Ki) in nM | 363.078 |
| 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 | 1.0474143 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.53 |
| Xlogp3 | 5.82 |
| Wlogp | 4.65 |
| Mlogp | 4.09 |
| Silicos-it log p | 4.84 |
| Consensus log p | 4.59 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00114 |
| Esol solubility (mol/l) | 0.00000385 |
| Esol class | Moderately |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 0.000183 |
| Ali solubility (mol/l) | 0.00000061 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.83 |
| Silicos-it solubility (mg/ml) | 0.00443 |
| Silicos-it solubility (mol/l) | 0.000015 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.98 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.155 |
| Logd | 4.671 |
| Logp | 6.333 |
| F (20%) | 0.817 |
| F (30%) | 0.575 |
| Mdck | - |
| Ppb | 98.80% |
| Vdss | 6.295 |
| Fu | 1.01% |
| Cyp1a2-inh | 0.792 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.715 |
| Cl | 3.612 |
| T12 | 0.185 |
| H-ht | 0.939 |
| Dili | 0.113 |
| Roa | 0.152 |
| Fdamdd | 0.948 |
| Skinsen | 0.372 |
| Ec | 0.004 |
| Ei | 0.159 |
| Respiratory | 0.879 |
| Bcf | 2.389 |
| Igc50 | 4.528 |
| Lc50 | 5.729 |
| Lc50dm | 6.084 |
| Nr-ar | 0.147 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.811 |
| Nr-aromatase | 0.79 |
| Nr-er | 0.217 |
| Nr-er-lbd | 0.193 |
| Nr-ppar-gamma | 0.686 |
| Sr-are | 0.605 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.279 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.573 |
| Vol | 330.568 |
| Dense | 0.896 |
| Flex | 0.118 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.64 |
| Synth | 3.799 |
| Fsp3 | 0.5 |
| Mce-18 | 63.333 |
| Natural product-likeness | 2.171 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |