| General Information | |
|---|---|
| ZINC ID | ZINC000013557655 |
| Molecular Weight (Da) | 340 |
| SMILES | COC(=O)C#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C21O4 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.499 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 4.675 |
| Activity (Ki) in nM | 724.436 |
| Polar Surface Area (PSA) | 55.76 |
| 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 | 1.07305073 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.66 |
| Xlogp3 | 5.73 |
| Wlogp | 3.8 |
| Mlogp | 3.31 |
| Silicos-it log p | 4.17 |
| Consensus log p | 4.13 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.000843 |
| Esol solubility (mol/l) | 0.00000248 |
| Esol class | Moderately |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 0.0000731 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.47 |
| Silicos-it solubility (mg/ml) | 0.0115 |
| Silicos-it solubility (mol/l) | 0.0000337 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.31 |
| 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 | 3 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.569 |
| Logd | 4.474 |
| Logp | 5.992 |
| F (20%) | 0.093 |
| F (30%) | 0.085 |
| Mdck | - |
| Ppb | 100.09% |
| Vdss | 3.272 |
| Fu | 0.85% |
| Cyp1a2-inh | 0.315 |
| Cyp1a2-sub | 0.653 |
| Cyp2c19-inh | 0.948 |
| Cyp2c19-sub | 0.735 |
| Cl | 8.093 |
| T12 | 0.166 |
| H-ht | 0.921 |
| Dili | 0.866 |
| Roa | 0.148 |
| Fdamdd | 0.944 |
| Skinsen | 0.682 |
| Ec | 0.005 |
| Ei | 0.07 |
| Respiratory | 0.925 |
| Bcf | 1.908 |
| Igc50 | 5.026 |
| Lc50 | 6.123 |
| Lc50dm | 6.302 |
| Nr-ar | 0.108 |
| Nr-ar-lbd | 0.185 |
| Nr-ahr | 0.729 |
| Nr-aromatase | 0.807 |
| Nr-er | 0.186 |
| Nr-er-lbd | 0.361 |
| Nr-ppar-gamma | 0.895 |
| Sr-are | 0.648 |
| Sr-atad5 | 0.201 |
| Sr-hse | 0.391 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.918 |
| Vol | 362.808 |
| Dense | 0.938 |
| Flex | 0.111 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.366 |
| Synth | 3.946 |
| Fsp3 | 0.476 |
| Mce-18 | 66.452 |
| Natural product-likeness | 2.18 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |